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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

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 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 aremore » 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.« less

Authors:
 [1];  [2]; ORCiD logo [1];  [2];  [3]
  1. UNIVERSITY PROGRAMS
  2. Chinese Academy of Sciences
  3. BATTELLE (PACIFIC NW LAB)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1571504
Report Number(s):
PNNL-SA-139578
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Faraday Discussions
Additional Journal Information:
Journal Volume: 217
Country of Publication:
United States
Language:
English

Citation Formats

Yuan, Qinqin, Kong, Xiang-Tao, Hou, Gao-Lei, Jiang, Ling, and Wang, Xuebin. Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA•M(II)]2- complexes (M = Ca, V-Zn): electronic structures and intrinsic redox properties. United States: N. p., 2019. Web. doi:10.1039/c8fd00175h.
Yuan, Qinqin, Kong, Xiang-Tao, Hou, Gao-Lei, Jiang, Ling, & Wang, Xuebin. Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA•M(II)]2- complexes (M = Ca, V-Zn): electronic structures and intrinsic redox properties. United States. doi:10.1039/c8fd00175h.
Yuan, Qinqin, Kong, Xiang-Tao, Hou, Gao-Lei, Jiang, Ling, and Wang, Xuebin. Mon . "Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA•M(II)]2- complexes (M = Ca, V-Zn): electronic structures and intrinsic redox properties". United States. doi:10.1039/c8fd00175h.
@article{osti_1571504,
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, Xuebin},
abstractNote = {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 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.},
doi = {10.1039/c8fd00175h},
journal = {Faraday Discussions},
number = ,
volume = 217,
place = {United States},
year = {2019},
month = {7}
}

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margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#7cb342;"> Ogino, Hiroshi; Nagata, Takako; Ogino, Kazuko</span> </li> <li> Inorganic Chemistry, Vol. 28, Issue 19</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1021/ic00318a009" class="text-muted" target="_blank" rel="noopener noreferrer">10.1021/ic00318a009<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:#7cb342;"> 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:#7cb342;"> 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> <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; 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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 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/15006825-probing-electronic-structure-di-iron-subsite-fe-hydrogenase-photoelectron-spectroscopic-study-fe-fe-model-complexes" itemprop="url">Probing The Electronic Structure of the Di-iron Subsite of[Fe] -hydrogenase: A Photoelectron Spectroscopic Study of Fe(I)- Fe(I) Model 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">Yang, Xin</span> ; <span class="author">Razavet, Mathieu</span> ; <span class="author">Wang, Xue B.</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory</span> </span> </div> <div class="abstract">The electronic structures of a series of Fe(I)-Fe(I) model complexes of the di-iron subsite of[Fe]-hydrogenase,[(mu- PDT)Fe-2(CO)(4)(CN)(2)](2-) (1),[Fe- 2(CO)(4)(MeSCH2C(Me)(CH2S)(2))(CN)(2)](2-) (II),[Fe- 2(CO)(4)(PhCH2SCH2C(Me)-(CH2S)(2))(CN)(2)](2-) (III),[Fe- 2(CO)(4)(PhCH2SCH2C(Me) (CH2S)(2))(CN)](-) (IV), and[Fe- 2(CO)(4)(MeSCH2C(Me)(CH2S)(2))(CN)](-) (V), were investigated in the gas phase using photodetachment photoelectron spectroscopy. The adiabatic electron detachment energy (ADE) of each species and the intramolecular Coulomb repulsion for the doubly charged species were obtained. The ADEs correspond to the intrinsic redox potentials (in vacuo) of reactions involving the Fe(I)-Fe(I)/Fe(I)-Fe(II) couples in these compounds. The photoelectron spectra were understood and qualitatively assigned by comparing with that of Fe-2(CO)(6)S- 2, which has been well studied previously and exhibits<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> similar valence spectral features as I-V. A''normal level scheme'' is suggested for the electronic structure of these low spin di- iron compounds, in which all occupied 3d levels lie above all occupied ligand levels. We also observed subtle differences in the electronic structures of the five di-iron complexes due to the slightly different ligand environments.</span><a href='#' onclick='$(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">DOI: <a class="misc doi-link " href="https://doi.org/10.1021/jp034432i" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="15006825" data-product-type="Journal Article" data-product-subtype="AC" >10.1021/jp034432i</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/20017371-probing-electronic-structure-metal-metal-bond-re-sub-cl-sub-sup-minus-gas-phase" itemprop="url">Probing the electronic structure and metal-metal bond of Re{sub 2}Cl{sub 8}{sup 2{minus}} in the gas phase</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">Wang, X.B.</span> ; <span class="author">Wang, L.S.</span> <span class="text-muted pubdata"> - Journal of the American Chemical Society</span> </span> </div> <div class="abstract">Re{sub 2}Cl{sub 8}{sup 2{minus}}, the classical metal complex with a metal-metal multiple bond, was observed in the gas phase for the first time using electrospray. Photodetachment photoelectron spectroscopy (PES) was used to probe its electronic structure, metal-metal bonding, and gas-phase molecular properties. The PES spectra provide a unique and direct picture about the occupied molecular orbitals (Mos) of Re{sub 2}Cl{sub 8}{sup 2{minus}}. Detachments from the metal-metal and metal-ligand bonding Mos were clearly observed and distinguished. The authors found that the metal-metal bonding Mos from the d orbitals ({delta}, {pi}, and {sigma}) have low electron binding energies and yielded three well-resolved<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> detachment bands. The metal-ligand or pure ligand Mos all have higher binding energies and give congested PES features. The ground state of Re{sub 2}Cl{sub 8}{sup 2{minus}} with a configuration of {hor{underscore}ellipsis}{sigma}{sup 2}{pi}{sup 4}{delta}{sup 2} and a formal quadruple Re-Re bond is unequivocally confirmed. The PES spectra yielded a 1.00 eV adiabatic binding energy for the second excess electron in the doubly charged anion. The magnitude of the intramolecular Coulomb repulsion was estimated to be {approximately}2.3 eV using photo-energy-dependent PES spectra. Despite its electronic stability, Re{sub 2}Cl{sub 8}{sup 2{minus}} was found to be metastable against the loss of a Cl{sup {minus}} in the gas phase, suggesting that the Re-Cl bond strength is less than 2.3 eV.</span><a href='#' onclick='$(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">DOI: <a class="misc doi-link " href="https://doi.org/10.1021/ja994200q" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="20017371" data-product-type="Journal Article" data-product-subtype="AC" >10.1021/ja994200q</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/882972-probing-intrinsic-electronic-structure-bis-dithiolene-anions-mnt-mnt-ni-pd-pt-mnt-s2c2-cn-gas-phase-photoelectron-spectroscopy" itemprop="url">Probing the Intrinsic Electronic Structure of the Bis(dithiolene) Anions [M(mnt)2]2- and [M(mnt)2]1- (M=Ni, Pd, Pt; mnt=1,2-S2C2(CN)2) in the Gas Phase By Photoelectron Spectroscopy</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">Woo, Hin-koon</span> ; <span class="author">Wang, Xue B.</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Journal of the American Chemical Society, 128(13):4282-4291</span> </span> </div> <div class="abstract">A detailed understanding of the electronic structure of transition metal bis(dithiolene) complexes is important because of their interesting redox, magnetic, optical, and conducting properties and their relevance to enzymes containing molybdenum and tungsten bis(dithiolene) centers. The electronic structures of the bis(dithiolene) anions [M(mnt)2] n- (M ) Ni, Pd, Pt; mnt ) 1,2-S2C2(CN)2; n) 0-2) were examined by a combination of photodetachment photoelectron spectroscopy (PES) and density functional theory calculations. The combined experimental and theoretical data provide insight into the molecular orbital energy levels of [M(mnt)2]2- and the ground and excited states of [M(mnt)2]1- and [M(mnt)2]. Detachment features from ligand-based orbitals<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> of [M(mnt)2]2- occur at similar energies for each species, independent of the metal center, while those arising from metal-based orbitals occur at higher energies for the heavier congeners. Electronic excitation energies inferred for [M(mnt)2]1- from the PES experiments agree well with those obtained in optical absorption experiments in solution, with the PES experiments providing additional insight into the changes in energy of these transitions as a function of metal. The singly charged anions [M(mnt)2]1- were also prepared and studied independently. Electron detachment from the ground states of these doublet anions accessed the lowest singlet and triplet states of neutral [M(mnt)2], thereby providing a direct experimental measure of their singlet-triplet splitting.</span><a href='#' onclick='$(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">DOI: <a class="misc doi-link " href="https://doi.org/10.1021/ja056342s" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="882972" data-product-type="Journal Article" data-product-subtype="AC" >10.1021/ja056342s</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="/biblio/1227063-assessment-quantum-mechanical-methods-copper-iron-complexes-photoelectron-spectroscopy" itemprop="url">Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy</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">Niu, Shuqiang</span> ; <span class="author">Huang, Dao-Ling</span> ; <span class="author">Dau, Phuong D.</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Journal of Chemical Theory and Computation</span> </span> </div> <div class="abstract">Broken-symmetry density functional theory (BS-DFT) calculations are assessed for redox energetics [Cu(SCH3)2]1–/0, [Cu(NCS)2]1–/0, [FeCl4]1–/0, and [Fe(SCH3)4]1–/0 against vertical detachment energies (VDE) from valence photoelectron spectroscopy (PES), as a prelude to studies of metalloprotein analogs. The M06 and B3LYP hybrid functionals give VDE that agree with the PES VDE for the Fe complexes, but both underestimate it by 400 meV for the Cu complexes; other hybrid functionals give VDEs that are an increasing function of the amount of Hartree–Fock (HF) exchange and so cannot show good agreement for both Cu and Fe complexes. Range-separated (RS) functionals appear to give a better<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> distribution of HF exchange since the negative HOMO energy is approximately equal to the VDEs but also give VDEs dependent on the amount of HF exchange, sometimes leading to ground states with incorrect electron configurations; the LRC-ωPBEh functional reduced to 10% HF exchange at short-range give somewhat better values for both, although still 150 meV too low for the Cu complexes and 50 meV too high for the Fe complexes. Overall, the results indicate that while HF exchange compensates for self-interaction error in DFT calculations of both Cu and Fe complexes, too much may lead to more sensitivity to nondynamical correlation in the spin-polarized Fe complexes.</span><a href='#' onclick='$(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">DOI: <a class="misc doi-link " href="https://doi.org/10.1021/ct400842p" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1227063" data-product-type="Journal Article" data-product-subtype="AC" >10.1021/ct400842p</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/5976303-variable-photon-energy-photoelectron-spectroscopic-studies-covalent-bonding-sup-transition-metal-compounds" itemprop="url">Variable photon energy photoelectron spectroscopic studies of covalent bonding in 3d/sup 10/ transition-metal compounds</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">Didziulis, S.V.</span> ; <span class="author">Cohen, S.L.</span> ; <span class="author">Butcher, K.D.</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Inorg. Chem.; (United States)</span> </span> </div> <div class="abstract">Variable photon energy photoelectron spectroscopy (PES) is used to determine the valence band electronic structure and to study the covalent bonding properties of three tetrahedral, 3d/sup 10/ transition-metal complexes with /sigma/-donor, /pi/-donor ligands: ZnO, ZnCl/sub 4//sup 2/minus//, and CuCl. PES data obtained over the photon energy range of 16.7-1486.6 eV show dramatic intensity changes of valence band features that are caused by changes in photoionization cross sections and resonance effects at the metal 3p absorption edge. Intensity changes with photon energy allow detailed assignments of spectra to be made by using molecular orbital theory. Analyses of the peak intensities and<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> binding energies provide a measure of the covalent bonding. Larger ZnO 3d band splitting relative to that for ZnCl/sub 4//sup 2/minus// indicates greater ligand field strength (10Dq) for the oxide ligands, which arises from the stronger /sigma/-bonding interactions of the Zn/sup 2+/ 3d with the O/sup 2/-2p orbitals. The increased effective nuclear charge on Zn/sup 2+/ shifts the d levels below the ligand levels, making them bonding and reversing the sign of the tetrahedral 10Dq value. This greater effective nuclear charge on Zn/sup 2+/ also significantly lowers the energy of the empty metal 4s and 4p levels, resulting in greater covalent stabilization of the ligand bonding levels in ZnCl/sub 4//sup 2/minus// than in CuCl. The relative contributions of ionic and covalent bonding in ZnCl/sub 2/ and CuCl are examined and related to the much greater thermodynamic stability of Zn/sup 2+/ complexes with donor ligands. 74 references, 13 figures, 5 tables.</span><a href='#' onclick='$(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">DOI: <a class="misc doi-link " href="https://doi.org/10.1021/ic00286a008" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="5976303" data-product-type="Journal Article" data-product-subtype="AC" >10.1021/ic00286a008</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 d-block d-inline-small"> <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 d-block d-inline-small"> <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 d-block d-inline-small"> <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="d-none d-sm-inline" style="color:#737373;">/ Important Links</span></a></li> <li class="pure-menu-item"><a href="/contact" class="pure-menu-link"><span class="fa fa-comments-o"></span> Contact Us</a></li> <li class="d-block d-md-none mb-1"></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="/css/ostigov.fonts.191107.1502.css" rel="stylesheet"> <script src="/js/ostigov.191107.1502.js"></script><noscript></noscript> <script defer src="/js/ostigov.biblio.191107.1502.js"></script><noscript></noscript> <script defer src="/js/lity.js"></script><noscript></noscript> <script async type="text/javascript" src="/js/Universal-Federated-Analytics-Min.js?agency=DOE" id="_fed_an_ua_tag"></script><noscript></noscript> </body> <!-- OSTI.GOV v.191107.1502 --> </html>