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Title: Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M( ii )] 2− complexes (M = Ca, V–Zn): electronic structures and intrinsic redox properties

Abstract

A systematic photoelectron spectroscopy and theoretical study of divalent transition metal EDTA complexes illustrating the intrinsic correlations of redox properties in the gas and solution phases.

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [3]
  1. Physical Sciences Division, Pacific Northwest National Laboratory, Richland, USA, State Key Laboratory of Molecular Reaction Dynamics
  2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
  3. Physical Sciences Division, Pacific Northwest National Laboratory, Richland, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1507454
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Faraday Discussions
Additional Journal Information:
Journal Name: Faraday Discussions Journal Volume: 217; Journal ID: ISSN 1359-6640
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Yuan, Qinqin, Kong, Xiang-Tao, Hou, Gao-Lei, Jiang, Ling, and Wang, Xue-Bin. Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M( ii )] 2− complexes (M = Ca, V–Zn): electronic structures and intrinsic redox properties. United Kingdom: N. p., 2019. Web. https://doi.org/10.1039/C8FD00175H.
Yuan, Qinqin, Kong, Xiang-Tao, Hou, Gao-Lei, Jiang, Ling, & Wang, Xue-Bin. Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M( ii )] 2− complexes (M = Ca, V–Zn): electronic structures and intrinsic redox properties. United Kingdom. https://doi.org/10.1039/C8FD00175H
Yuan, Qinqin, Kong, Xiang-Tao, Hou, Gao-Lei, Jiang, Ling, and Wang, Xue-Bin. Thu . "Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M( ii )] 2− complexes (M = Ca, V–Zn): electronic structures and intrinsic redox properties". United Kingdom. https://doi.org/10.1039/C8FD00175H.
@article{osti_1507454,
title = {Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M( ii )] 2− complexes (M = Ca, V–Zn): electronic structures and intrinsic redox properties},
author = {Yuan, Qinqin and Kong, Xiang-Tao and Hou, Gao-Lei and Jiang, Ling and Wang, Xue-Bin},
abstractNote = {A systematic photoelectron spectroscopy and theoretical study of divalent transition metal EDTA complexes illustrating the intrinsic correlations of redox properties in the gas and solution phases.},
doi = {10.1039/C8FD00175H},
journal = {Faraday Discussions},
number = ,
volume = 217,
place = {United Kingdom},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/C8FD00175H

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Cited by: 2 works
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font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2018-06-07">June 2018</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Giacomozzi, L.; Kjær, C.; Langeland Knudsen, J.</span> </li> <li> The Journal of Chemical Physics, Vol. 148, Issue 21</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1063/1.5024028" class="text-muted" target="_blank" rel="noopener noreferrer">10.1063/1.5024028<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1021/ja908106e" target="_blank" rel="noopener noreferrer" class="name">Evidence of Significant Covalent Bonding in Au(CN) <sub>2</sub> <sup>−</sup><span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2009-11-18">November 2009</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Wang, Xue-Bin; Wang, Yi-Lei; Yang, Jie</span> </li> <li> Journal of the American Chemical Society, Vol. 131, Issue 45</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1021/ja908106e" class="text-muted" target="_blank" rel="noopener noreferrer">10.1021/ja908106e<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1006/jcis.1996.0011" target="_blank" rel="noopener noreferrer" class="name">Adsorption of EDTA and Metal–EDTA Complexes onto Goethite<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1996-01-01">January 1996</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Nowack, Bernd; Sigg, Laura</span> </li> <li> Journal of Colloid and Interface Science, Vol. 177, Issue 1</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1006/jcis.1996.0011" class="text-muted" target="_blank" rel="noopener noreferrer">10.1006/jcis.1996.0011<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1021/ja01014a039" target="_blank" rel="noopener noreferrer" class="name">Raman spectra of ethylenediaminetetraacetic acid and its metal complexes<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; 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margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> McConnell, A.</span> </li> <li> Talanta, Vol. 25, Issue 8</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1016/0039-9140(78)80019-8" class="text-muted" target="_blank" rel="noopener noreferrer">10.1016/0039-9140(78)80019-8<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1021/acs.jpcb.5b07108" target="_blank" rel="noopener noreferrer" class="name">Electron Detachment as a Probe of Intrinsic Nucleobase Dynamics in Dianion-Nucleobase Clusters: Photoelectron Spectroscopy of the Platinum II Cyanide Dianion Bound to Uracil, Thymine, Cytosine, and Adenine<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2015-08-14">August 2015</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Sen, Ananya; Hou, Gao-Lei; Wang, Xue-Bin</span> </li> <li> The Journal of Physical Chemistry B, Vol. 119, Issue 35</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1021/acs.jpcb.5b07108" class="text-muted" target="_blank" rel="noopener noreferrer">10.1021/acs.jpcb.5b07108<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1039/C8CP05313H" target="_blank" rel="noopener noreferrer" class="name">Properties of perhalogenated { <em>closo</em> -B <sub>10</sub> } and { <em>closo</em> -B <sub>11</sub> } multiply charged anions and a critical comparison with { <em>closo</em> -B <sub>12</sub> } in the gas and the condensed phase<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2019-01-01">January 2019</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei</span> </li> <li> Physical Chemistry Chemical Physics, Vol. 21, Issue 11</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1039/C8CP05313H" class="text-muted" target="_blank" rel="noopener noreferrer">10.1039/C8CP05313H<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1039/c2sc01133f" target="_blank" rel="noopener noreferrer" class="name">Substituent effects in a series of 1,7-C60(RF)2 compounds (RF = CF3, C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): electron affinities, reduction potentials and E(LUMO) values are not always correlated<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2012-01-01">January 2012</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Kuvychko, Igor V.; Whitaker, James B.; Larson, Bryon W.</span> </li> <li> Chemical Science, Vol. 3, Issue 5</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1039/c2sc01133f" class="text-muted" target="_blank" rel="noopener noreferrer">10.1039/c2sc01133f<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1016/0003-9861(73)90059-3" target="_blank" rel="noopener noreferrer" class="name">Activation of rabbit kidney fructose diphosphatase by Mg-EDTA, Mn-EDTA and Co-EDTA complexes<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1973-01-01">January 1973</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Rosenberg, J. S.; Tashima, Y.; Horecker, B. L.</span> </li> <li> Archives of Biochemistry and Biophysics, Vol. 154, Issue 1</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1016/0003-9861(73)90059-3" class="text-muted" target="_blank" rel="noopener noreferrer">10.1016/0003-9861(73)90059-3<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1080/0144235X.2014.979659" target="_blank" rel="noopener noreferrer" class="name">Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2014-12-06">December 2014</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Heine, Nadja; Asmis, Knut R.</span> </li> <li> International Reviews in Physical Chemistry, Vol. 34, Issue 1</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1080/0144235X.2014.979659" class="text-muted" target="_blank" rel="noopener noreferrer">10.1080/0144235X.2014.979659<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1088/0953-4075/25/8/012" target="_blank" rel="noopener noreferrer" class="name">Determination of the electron affinity of iodine<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1992-04-28">April 1992</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Hanstorp, D.; Gustafsson, M.</span> </li> <li> Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 25, Issue 8</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1088/0953-4075/25/8/012" class="text-muted" target="_blank" rel="noopener noreferrer">10.1088/0953-4075/25/8/012<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1021/ja2052599" target="_blank" rel="noopener noreferrer" class="name">Factors Influencing the DNA Nuclease Activity of Iron, Cobalt, Nickel, and Copper Chelates<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2011-10-05">October 2011</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Joyner, Jeff C.; Reichfield, Jared; Cowan, J. A.</span> </li> <li> Journal of the American Chemical Society, Vol. 133, Issue 39</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1021/ja2052599" class="text-muted" target="_blank" rel="noopener noreferrer">10.1021/ja2052599<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> </div> <div class="pagination-container small"> <a class="pure-button prev page" href="#" rel="prev"><span class="fa fa-angle-left"></span></a><ul class="pagination d-inline-block" style="padding-left:.2em;"></ul><a class="pure-button next page" href="#" rel="next"><span class="fa fa-angle-right"></span></a> </div> </div> </div> <div class="col-sm-3 order-sm-3"> <ul class="nav nav-stacked"> <li class="active"><a href="" class="reference-type-filter tab-nav" data-tab="biblio-references" data-filter="type" data-pattern="*"><span class="fa fa-angle-right"></span> All References</a></li> <li class="small" style="margin-left:.75em; text-transform:capitalize;"><a href="" class="reference-type-filter tab-nav" data-tab="biblio-references" data-filter="type" data-pattern="journal"><span class="fa fa-angle-right"></span> journal<small class="text-muted"> (42)</small></a></li> </ul> <div style="margin-top:2em;"> <form class="pure-form small text-muted reference-search"> <label for="reference-search-text" class="sr-only">Search</label> <input class="search form-control pure-input-1" id="reference-search-text" placeholder="Search" style="margin-bottom:10px;" /> <fieldset> <div style="margin-left:1em; font-weight:normal; line-height: 1.6em;"><input type="radio" class="sort" name="references-sort" data-sort="name" style="position:relative;top:2px;" id="reference-search-sort-name"><label for="reference-search-sort-name" style="margin-left: .3em;">Sort by title</label></div> <div style="margin-left:1em; font-weight:normal; line-height: 1.6em;"><input type="radio" class="sort" name="references-sort" data-sort="date" data-order="desc" style="position:relative;top:2px;" id="reference-search-sort-date"><label for="reference-search-sort-date" style="margin-left: .3em;">Sort by date</label></div> </fieldset> <div class="text-left" style="margin-left:1em;"> <a href="" class="filter-clear clearfix" title="Clear filter / sort" style="font-weight:normal; float:none;">[ × clear filter / sort ]</a> </div> </form> </div> </div> </div> </section> <section id="biblio-related" class="tab-content tab-content-sec " data-tab="biblio"> <div class="row"> <div class="col-sm-9 order-sm-9"> <section id="biblio-similar" class="tab-content tab-content-sec active" data-tab="related"> <div class="padding"> <p class="lead text-muted" style="font-size: 18px; margin-top:0px;">Similar Records in DOE PAGES and OSTI.GOV collections:</p> <aside> <ul class="item-list" itemscope itemtype="http://schema.org/ItemList" style="padding-left:0; list-style-type: none;"> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="0" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/biblio/1571504-electrospray-ionization-photoelectron-spectroscopy-cryogenic-edtam-ii-complexes-ca-zn-electronic-structures-intrinsic-redox-properties" itemprop="url">Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA•M(II)]2- complexes (M = Ca, V-Zn): electronic structures and intrinsic redox properties</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Yuan, Qinqin</span> ; <span class="author">Kong, Xiang-Tao</span> ; <span class="author">Hou, Gao-Lei</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Faraday Discussions</span> </span> </div> <div class="abstract">We report here a systematic photoelectron spectroscopy (PES) and theoretical study of divalent transition metal (TM) EDTA complexes [EDTA•TM(II)]2- (TM = V - Zn), along with the Ca(II) species for comparison. Gaseous TM dianions (TM = Ca, Mn, Co, Ni, Cu and Zn) were successfully generated via electrospray ionization, and their PE spectra, with 157, 193, and 266 nm photons, are obtained at 20 K. The spectrum of each TM complex shows an extra peak at the lowest electron binding energy (eBE), compared to that of [EDTA•Ca(II)]2-. DFT calculations indicate hexacoordinated metal-EDTA binding motif for all complexes, from which the<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> vertical detachment energies (VDEs) are calculated and agree well with the experimental values. The calculations further predict negative or very small VDEs for TM (II) = V, Cr, and Fe, providing a rational explanation why these three dianionic species are not observed in the gas phase. Direct spectral comparison, electron spin density differences, and MO analyses indicate that the least bound electrons are derived from TM d electrons with appreciable ligand contributions, in contrast to [EDTA•Ca(II)]2-, in which the detachment is entirely derived from the ligand. The extent of ligand modulation, i.e., non-innocence of EDTA ligand in oxidation process are found to vary across the 3rd row of TMs. Comparing gas-phase VDEs of [EDTA•TM(II)]2- with the 3rd ionization potentials of TMs and solution phase oxidation potentials reveals intrinsic correlations among these three quantities, with the deviations being largely modulated by the ligand participation. The detailed microscopic information of their intrinsic electronic structures and bonding motifs obtained in this work will help better understand the rich redox chemistries of these ubiquitous species under diverse environments. The present work along with our previous studies indicates PES coupled with electrospray ionization is a unique ion spectroscopic tool that not only provides intrinsic electronic structure and bonding information of redox species important in solutions, but also can predict the related electron transfer chemistries with quantitative capability.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1039/c8fd00175h" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1571504" data-product-type="Journal Article" data-product-subtype="AC" >https://doi.org/10.1039/c8fd00175h</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="1" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/biblio/1605137-cryogenic-temperature-dependent-photoelectron-spectroscopy-metal-complexes" itemprop="url">Cryogenic and Temperature-Dependent Photoelectron Spectroscopy of Metal Complexes</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Yuan, Qinqin</span> ; <span class="author">Cao, Wenjin</span> ; <span class="author">Wang, Xue-Bin</span> <span class="text-muted pubdata"> - International Reviews in Physical Chemistry</span> </span> </div> <div class="abstract">Negative ion photoelectron spectroscopy (NIPES) coupled with electrospray ionization (ESI) has been proved to be a powerful gas-phase spectroscopic tool for characterizing electronic structures and chemical bonding of a variety of cluster anions and corresponding neutral radicals involved in the condensed phase reactions and transformations. Since the acquisition of cryogenic and temperature-controlling capabilities, broader range of research scope has been covered. This review summarizes our recent investigations on metal complexes employing cryogenic ESI-NIPES that provide us essential information towards understanding complicated condensed phase reactions including hydrocarbon activations and electron transfer reactions, and afford us spectroscopic probe of highly reactive transient<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> species and intimate redox pairs. Special attention has been drawn to connect gas phase photodetachment processes with solution phase redox reactions. Photodetachment of transition metal-EDTA complexes has been systematically investigated to model the sequential oxidation reactions of these species in solutions. The obtained gas phase electron affinity (EA) is compared with the solution redox potential (E1/2) and the metal ionization potential (IP) for several series of homologous metal complexes to emphasize their intrinsic correlations with deviations being largely modulated by different degrees of ligand participations.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1080/0144235X.2020.1719699" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1605137" data-product-type="Journal Article" data-product-subtype="AC" >https://doi.org/10.1080/0144235X.2020.1719699</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="2" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/biblio/1601787-photoelectron-spectroscopic-computational-study-edtam-iii-complexes-h3-al-sc-co" itemprop="url">Photoelectron spectroscopic and computational study of [EDTA•M(III)]- complexes (M = H3, Al, Sc, V-Co)</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Yuan, Qinqin</span> ; <span class="author">Kong, Xiang-Tao</span> ; <span class="author">Hou, Gaolei</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Physical Chemistry Chemical Physics. PCCP</span> </span> </div> <div class="abstract">Metal-EDTA complexes are commonly existed as biological redox reagents. We havegenerated a series of such complexes, [EDTA•M(III)]- (M = Al, Sc, V-Co), via electrospray ionization and characterized them by cryogenic mass-selected negative ion photoelectron spectroscopy (NIPES) and theoretical calculations. Experiments clearly revealed one more spectral band at low electron binding energy for transition metal complexes with d electrons (M = V-Co) than those without d electrons (M = Al and Sc). Quantum chemical calculations suggested that all of the metal-complexes possess hexacoordinated metal-ligand binding motifs, from which the calculated adiabatic/vertical detachment energy (ADE/VDE) and band gaps are in good agreement<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> with experimental values. Direct spectrum and electronic structure analyses indicted that [EDTA•V(III)]- can be easily oxidized to [EDTA•V(IV)] with the smallest ADE/VDE of 3.95/4.40 eV among these metal-complexes, but further oxidation is hindered by the existence of a 2.30 eV band gap, a fact that accords with the special redox behavior of vanadium-containing species in biology cells. Spin density and molecular orbital analyses reveal that [EDTA•V(III)]- was overwhelmingly detached from vanadium atom, in a stark contrast to [EDTA•Sc(III)/Al(III)]- where the detachment occurred from the EDTA ligand. For all other metal complex anions, from M = Cr to Co, the detachment process is derived from contributions from both the metal and ligand. The intrinsic electronic and geometric structures of these complexes, obtained in this work, provide a molecular foundation to better understand their redox chemistries and specific metal bindings in condensed phases and biology cells.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1039/c8cp01548a" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1601787" data-product-type="Journal Article" data-product-subtype="AC" >https://doi.org/10.1039/c8cp01548a</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="3" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/1460001-photoelectron-spectroscopic-computational-studies-edtam-iii-complexes-al-sc-vco" itemprop="url">Photoelectron spectroscopic and computational studies of [EDTA·M( iii )] <sup>−</sup> complexes (M = H <sub>3</sub> , Al, Sc, V–Co)</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Yuan, Qinqin</span> ; <span class="author">Kong, Xiang-Tao</span> ; <span class="author">Hou, Gao-Lei</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Physical Chemistry Chemical Physics</span> </span> </div> <div class="abstract">Photoelectron spectroscopic and computational studies of [EDTA·M( iii )] <sup>−</sup> complexes reveal their redox chemistry and specific metal bindings.</div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <span class="fa fa-book text-muted" aria-hidden="true"></span> Cited by 4<div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1039/C8CP01548A" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1460001" data-product-type="Journal Article" data-product-subtype="PM" >https://doi.org/10.1039/C8CP01548A</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="4" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/biblio/993381-photoelectron-spectroscopy-bis-dithiolene-anions-mnt-fe-zn-changes-electronic-structure-variation-metal-center-oxidation" itemprop="url">Photoelectron Spectroscopy of the Bis(dithiolene) Anions [M(mnt)2]n- (M = Fe - Zn; n = 1, 2): Changes in Electronic Structure with Variation of Metal Center and with Oxidation</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Waters, Tom</span> ; <span class="author">Wang, Xue B</span> ; <span class="author">Woo, Hin-koon</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Inorganic Chemistry</span> </span> </div> <div class="abstract">A detailed understanding of the electronic structures of transition metal bis(dithiolene) centers is important in the context of their interesting redox, magnetic and optical properties. The electronic structures of the series [M(mnt)2]n- (M = Fe - Zn; mnt = 1,2-S2C2(CN)2; n = 1, 2) were examined by a combination of photodetachment photoelectron spectroscopy and density functional theory calculations, providing insights into changes in electronic structure with variation of the metal center and with oxidation. Significant changes were observed for the dianions [M(mnt)2]2- due to stabilization of the metal 3d levels from Fe to Zn and the transition from square-planar to<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> tetrahedral coordination about the metal center (Fe-Ni, D2h →Cu D2 →Zn, D2d). Changes with oxidation from [M(mnt)2]2- to [M(mnt)2]1- were largely dependent on the nature of the redox-active orbital in the couple [M(mnt)2]2-/1-. In particular, the first detachment feature for [Fe(mnt)2]2- originated from a metal-based orbital (FeII →FeIII) while that for [Fe(mnt)2]1- originated from a ligand-based orbital, a consequence of stabilization of Fe 3d levels in the latter. In contrast, the first detachment feature for both of [Ni(mnt)2]2- and [Ni(mnt)2]1- originated from the same ligand-based orbital in both cases, a result of occupied Ni 3d levels being stabilized relative those of Fe 3d and occurring below the highest energy occupied ligand-based orbital for both of [Ni(mnt)2]2- and [Ni(mnt)2]1-. The combined data illustrate the subtle interplay between metal- and ligand-based redox chemistry in these species, and demonstrate changes in their electronic structures with variation of metal center, with oxidation, and with coordination geometry.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1021/ic060255z" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="993381" data-product-type="Journal Article" data-product-subtype="AC" >https://doi.org/10.1021/ic060255z</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> </ul> </aside> </div> </section> </div> <div class="col-sm-3 order-sm-3"> <ul class="nav nav-stacked"> <li class="active"><a class="tab-nav disabled" data-tab="related" style="color: #636c72 !important; opacity: 1;"><span class="fa fa-angle-right"></span> Similar Records</a></li> </ul> </div> </div> </section> </div></div> </div> </div> </section> <footer class="" style="background-color:#f9f9f9; /* padding-top: 0.5rem; */"> <div class="footer-minor"> <div class="container"> <hr class="footer-separator" /> <div class="text-center" style="margin-top:1.25rem;"> <div class="pure-menu pure-menu-horizontal"> <ul class="pure-menu-list" id="footer-org-menu"> <li class="pure-menu-item"> <a href="https://energy.gov" target="_blank" rel="noopener noreferrer"> <img src="data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==" class="sprite sprite-footer-us-doe-min" alt="U.S. Department of Energy" /> </a> </li> <li class="pure-menu-item"> <a href="https://www.energy.gov/science/office-science" target="_blank" rel="noopener noreferrer"> <img src="data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==" class="sprite sprite-footer-office-of-science-min" alt="Office of Science" /> </a> </li> <li class="pure-menu-item"> <a href="/"> <img src="data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==" class="sprite sprite-footer-osti-min" alt="Office of Scientific and Technical Information" /> </a> </li> </ul> </div> </div> <div class="text-center small" style="margin-top:0.5em;margin-bottom:2.0rem;"> <div class="pure-menu pure-menu-horizontal"> <ul class="pure-menu-list"> <li class="pure-menu-item"><a href="/disclaim" class="pure-menu-link"><span class="fa fa-institution"></span> Website Policies <span class="hidden-xs">/ Important Links</span></a></li> <li class="pure-menu-item"><a href="/pages/contact" class="pure-menu-link"><span class="fa fa-comments-o"></span> Contact Us</a></li> <li class="d-block d-md-none"></li> <li class="pure-menu-item"><a href="https://www.facebook.com/ostigov" target="_blank" rel="noopener noreferrer" class="pure-menu-link social"><span class="fa fa-facebook" style=""></span></a></li> <li class="pure-menu-item"><a href="https://twitter.com/OSTIgov" target="_blank" rel="noopener noreferrer" class="pure-menu-link social"><span class="fa fa-twitter" style=""></span></a></li> <li class="pure-menu-item"><a href="https://www.youtube.com/user/ostigov" target="_blank" rel="noopener noreferrer" class="pure-menu-link social"><span class="fa fa-youtube-play" style=""></span></a></li> </ul> </div> </div> </div> </div> </footer> <link href="/pages/css/pages.fonts.210604.1157.css" rel="stylesheet"> <script src="/pages/js/pages.210604.1157.js"></script><noscript></noscript> <script defer src="/pages/js/pages.biblio.210604.1157.js"></script><noscript></noscript> <script defer src="/pages/js/lity.js"></script><noscript></noscript> <script async type="text/javascript" src="/pages/js/Universal-Federated-Analytics-Min.js?agency=DOE" id="_fed_an_ua_tag"></script><noscript></noscript> </body> <!-- DOE PAGES v.210604.1157 --> </html>