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Title: Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity

Abstract

Ligand substitution reactions are common in solvated transition metal complexes, and harnessing them through initiation with light promises interesting practical applications, driving an interest in new means of probing their mechanisms. In this work, using a combination of timeresolved x-ray absorption spectroscopy (XAS) and hybrid quantum mechanical, molecular mechanics (QM/MM) molecular dynamics (MD) simulations and x-ray absorption nearedge spectroscopy (XANES) calculations, we elucidate the mechanism of photoaquation in the model system iron(II) hexacyanide, where UV excitation results in the exchange of a CN– ligand with a water molecule from the solvent. We take advantage of the high flux and stability of synchrotron x-rays to capture high precision x-ray absorption spectra that allow us to overcome the usual limitation of the relatively long x-ray pulses and extract the spectrum of the short-lived intermediate pentacoordinated species. Additionally, we determine its lifetime to be 19 (±5) ps and kinetic fits suggest a formation time of 1.5 (0.6) ps. The QM/MM simulations support our experimental findings and explain the ~20 ps timescale for aquation as involving interconversion between the square pyramidal (SP) and trigonal bipyramidal (TBP) pentacoordinated geometries, with aquation being only active in the SP configuration.

Authors:
ORCiD logo [1];  [1];  [2];  [1]; ORCiD logo [1];  [1];  [1];  [1]; ORCiD logo [3];  [2]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [5]; ORCiD logo [4]; ORCiD logo [2];  [1]
+ Show Author Affiliations
  1. Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
  3. Lund Univ. (Sweden)
  4. European X-ray Free-Electron Laser (XFEL), Hamburg (Germany)
  5. Hungarian Academy Sciences, Budapest (Hungary). Wigner Research Centre for Physics
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Biological and Environmental Research (BER); Tryggers Science Foundation; Hungarian Academy of Sciences; Government of Hungary; European Regional Development Fund (ERDF); Hungarian National Research, Development and Innovation Office (NRDI); European XFEL; National Science Centre (NCN)
OSTI Identifier:
1608558
Alternate Identifier(s):
OSTI ID: 1570031; OSTI ID: 1607390
Report Number(s):
PNNL-SA-144898
Journal ID: ISSN 0021-9606; TRN: US2104924
Grant/Contract Number:  
AC05-76RL01830; AC02-06CH11357; KC030103172684; AC02-05CH11231; LP2013-59; VEKOP-2.3.2-16-2017-00015; NKFIH FK 124460; 2016/22/E/ST4/00543; AC05-76RL1830
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Synchrotrons; Quantum mechanical/molecular mechanical calculations; Laser physics; Triplet state; Molecular dynamics; Substitution reactions; Density functional theory; X-ray absorption spectroscopy; Photochemical reactions; Free electron lasers

Citation Formats

March, Anne Marie, Doumy, Gilles, Andersen, Amity, Al Haddad, Andre, Kumagai, Yoshiaki, Tu, Ming-Feng, Bang, Joohee, Bostedt, Christoph, Uhlig, Jens, Nascimento, Daniel R., Assefa, Tadesse A., Németh, Zoltán, Vankó, György, Gawelda, Wojciech, Govind, Niranjan, and Young, Linda. Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity. United States: N. p., 2019. Web. doi:10.1063/1.5117318.
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March, Anne Marie, Doumy, Gilles, Andersen, Amity, Al Haddad, Andre, Kumagai, Yoshiaki, Tu, Ming-Feng, Bang, Joohee, Bostedt, Christoph, Uhlig, Jens, Nascimento, Daniel R., Assefa, Tadesse A., Németh, Zoltán, Vankó, György, Gawelda, Wojciech, Govind, Niranjan, & Young, Linda. Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity. United States. https://doi.org/10.1063/1.5117318
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March, Anne Marie, Doumy, Gilles, Andersen, Amity, Al Haddad, Andre, Kumagai, Yoshiaki, Tu, Ming-Feng, Bang, Joohee, Bostedt, Christoph, Uhlig, Jens, Nascimento, Daniel R., Assefa, Tadesse A., Németh, Zoltán, Vankó, György, Gawelda, Wojciech, Govind, Niranjan, and Young, Linda. Thu . "Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity". United States. https://doi.org/10.1063/1.5117318. https://www.osti.gov/servlets/purl/1608558.
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@article{osti_1608558,
title = {Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity},
author = {March, Anne Marie and Doumy, Gilles and Andersen, Amity and Al Haddad, Andre and Kumagai, Yoshiaki and Tu, Ming-Feng and Bang, Joohee and Bostedt, Christoph and Uhlig, Jens and Nascimento, Daniel R. and Assefa, Tadesse A. and Németh, Zoltán and Vankó, György and Gawelda, Wojciech and Govind, Niranjan and Young, Linda},
abstractNote = {Ligand substitution reactions are common in solvated transition metal complexes, and harnessing them through initiation with light promises interesting practical applications, driving an interest in new means of probing their mechanisms. In this work, using a combination of timeresolved x-ray absorption spectroscopy (XAS) and hybrid quantum mechanical, molecular mechanics (QM/MM) molecular dynamics (MD) simulations and x-ray absorption nearedge spectroscopy (XANES) calculations, we elucidate the mechanism of photoaquation in the model system iron(II) hexacyanide, where UV excitation results in the exchange of a CN– ligand with a water molecule from the solvent. We take advantage of the high flux and stability of synchrotron x-rays to capture high precision x-ray absorption spectra that allow us to overcome the usual limitation of the relatively long x-ray pulses and extract the spectrum of the short-lived intermediate pentacoordinated species. Additionally, we determine its lifetime to be 19 (±5) ps and kinetic fits suggest a formation time of 1.5 (0.6) ps. The QM/MM simulations support our experimental findings and explain the ~20 ps timescale for aquation as involving interconversion between the square pyramidal (SP) and trigonal bipyramidal (TBP) pentacoordinated geometries, with aquation being only active in the SP configuration.},
doi = {10.1063/1.5117318},
journal = {Journal of Chemical Physics},
number = 14,
volume = 151,
place = {United States},
year = {Thu Oct 10 00:00:00 EDT 2019},
month = {Thu Oct 10 00:00:00 EDT 2019}
}
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Cited by: 22 works
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Figures / Tables:

FIG. 1 FIG. 1: Ground state XANES spectra of [FeII(CN)6]4−(solid) and [FeIII(CN)6]3−(dotted). Inset shows a zoom of the pre-edge region.
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Works referenced in this record:

Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy
journal, January 2017

  • March, Anne Marie; Assefa, Tadesse A.; Boemer, Christina
  • The Journal of Physical Chemistry C, Vol. 121, Issue 5
  • DOI: 10.1021/acs.jpcc.6b12940

Full Quantitative Multiple-Scattering Analysis of X-ray Absorption Spectra:  Application to Potassium Hexacyanoferrat(II) and -(III) Complexes
journal, December 2004

  • Hayakawa, Kuniko; Hatada, Keisuke; D'Angelo, Paola
  • Journal of the American Chemical Society, Vol. 126, Issue 47
  • DOI: 10.1021/ja045561v

Manipulating anion intercalation enables a high-voltage aqueous dual ion battery
journal, May 2021

Probing the 3d Spin Momentum with X-ray Emission Spectroscopy:  The Case of Molecular-Spin Transitions
journal, June 2006

  • Vankó, György; Neisius, Thomas; Molnár, Gábor
  • The Journal of Physical Chemistry B, Vol. 110, Issue 24
  • DOI: 10.1021/jp0615961

New Ru(II) Complexes for Dual Photoreactivity: Ligand Exchange and 1 O 2 Generation
journal, July 2015

Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths
journal, April 2018

  • Ross, Matthew; Andersen, Amity; Fox, Zachary W.
  • The Journal of Physical Chemistry B, Vol. 122, Issue 19
  • DOI: 10.1021/acs.jpcb.7b12532

A New Strategy for Neurochemical Photodelivery:  Metal−Ligand Heterolytic Cleavage
journal, January 2003

  • Zayat, Leonardo; Calero, Cecilia; Alborés, Pablo
  • Journal of the American Chemical Society, Vol. 125, Issue 4
  • DOI: 10.1021/ja0278943

Photon Upconversion Lithography: Patterning of Biomaterials Using Near-Infrared Light
journal, February 2015

  • Chen, Zhijun; He, Shuqing; Butt, Hans-Jürgen
  • Advanced Materials, Vol. 27, Issue 13
  • DOI: 10.1002/adma.201405933

Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
journal, April 2019

  • Wernet, Philippe
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145
  • DOI: 10.1098/rsta.2017.0464

Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
journal, January 2009

Photoexpulsion of Surface-Grafted Ruthenium Complexes and Subsequent Release of Cytotoxic Cargos to Cancer Cells from Mesoporous Silica Nanoparticles
journal, July 2013

  • Frasconi, Marco; Liu, Zhichang; Lei, Juying
  • Journal of the American Chemical Society, Vol. 135, Issue 31
  • DOI: 10.1021/ja405058y

Development of high-repetition-rate laser pump/x-ray probe methodologies for synchrotron facilities
journal, July 2011

  • March, Anne Marie; Stickrath, Andrew; Doumy, Gilles
  • Review of Scientific Instruments, Vol. 82, Issue 7
  • DOI: 10.1063/1.3615245

Filming the Birth of Molecules and Accompanying Solvent Rearrangement
journal, February 2013

  • Lee, Jae Hyuk; Wulff, Michael; Bratos, Savo
  • Journal of the American Chemical Society, Vol. 135, Issue 8
  • DOI: 10.1021/ja312513w

Tracking excited-state charge and spin dynamics in iron coordination complexes
journal, May 2014

  • Zhang, Wenkai; Alonso-Mori, Roberto; Bergmann, Uwe
  • Nature, Vol. 509, Issue 7500
  • DOI: 10.1038/nature13252

Cobalt and Vanadium Trimetaphosphate Polyanions: Synthesis, Characterization, and Electrochemical Evaluation for Non-aqueous Redox-Flow Battery Applications
journal, January 2018

  • Stauber, Julia M.; Zhang, Shiyu; Gvozdik, Nataliya
  • Journal of the American Chemical Society, Vol. 140, Issue 2
  • DOI: 10.1021/jacs.7b08751

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012

  • Lopata, K.; Van Kuiken, B. E.; Khalil, M.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 9
  • DOI: 10.1021/ct3005613

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
journal, March 1977

  • Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C.
  • Journal of Computational Physics, Vol. 23, Issue 3
  • DOI: 10.1016/0021-9991(77)90098-5

Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses
journal, March 2015

  • Canton, Sophie E.; Kjær, Kasper S.; Vankó, György
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7359

Metallo-Supramolecular Gels that are Photocleavable with Visible and Near-Infrared Irradiation
journal, November 2017

  • Theis, Sabrina; Iturmendi, Aitziber; Gorsche, Christian
  • Angewandte Chemie International Edition, Vol. 56, Issue 50
  • DOI: 10.1002/anie.201707321

Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy
journal, December 2014

  • Prampolini, Giacomo; Yu, Pengyun; Pizzanelli, Silvia
  • The Journal of Physical Chemistry B, Vol. 118, Issue 51
  • DOI: 10.1021/jp511391b

Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering
journal, October 2013

  • Lundberg, Marcus; Kroll, Thomas; DeBeer, Serena
  • Journal of the American Chemical Society, Vol. 135, Issue 45
  • DOI: 10.1021/ja408072q

Ultrafast X-ray measurements of the glass-like, high-frequency stiffness of aqueous solutions
journal, January 2017

  • Jiao, Yishuo; Adams, Bernhard; Rose-Petruck, Christoph
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 31
  • DOI: 10.1039/c7cp02747h

Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study
journal, October 2015

Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies
journal, May 2017

  • Reinhard, Marco; Auböck, Gerald; Besley, Nicholas A.
  • Journal of the American Chemical Society, Vol. 139, Issue 21
  • DOI: 10.1021/jacs.7b02769

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

  • Krishnan, R.; Binkley, J. S.; Seeger, R.
  • The Journal of Chemical Physics, Vol. 72, Issue 1
  • DOI: 10.1063/1.438955

RuBi-Glutamate: Two-photon and visible-light photoactivation of neurons and dendritic spines
journal, January 2009

Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
journal, January 1987

  • Dolg, M.; Wedig, U.; Stoll, H.
  • The Journal of Chemical Physics, Vol. 86, Issue 2
  • DOI: 10.1063/1.452288

Sub-100-ps structural dynamics of horse heart myoglobin probed by time-resolved X-ray solution scattering
journal, October 2014

Spin-state studies with XES and RIXS: From static to ultrafast
journal, June 2013

  • Vankó, György; Bordage, Amélie; Glatzel, Pieter
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 188
  • DOI: 10.1016/j.elspec.2012.09.012

Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+
journal, March 2015

  • Vankó, György; Bordage, Amélie; Pápai, Mátyás
  • The Journal of Physical Chemistry C, Vol. 119, Issue 11
  • DOI: 10.1021/acs.jpcc.5b00557

Tuning the formal potential of ferrocyanide over a 2.1 V range
journal, January 2019

  • McNicholas, Brendon J.; Grubbs, Robert H.; Winkler, Jay R.
  • Chemical Science, Vol. 10, Issue 12
  • DOI: 10.1039/c8sc04972f

Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives
journal, July 2016

  • Kunnus, Kristjan; Zhang, Wenkai; Delcey, Mickaël G.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 29
  • DOI: 10.1021/acs.jpcb.6b04751

Bond Shortening (1.4 Å) in the Singlet and Triplet Excited States of [Ir 2 (dimen) 4 ] 2+ in Solution Determined by Time-Resolved X-ray Scattering
journal, October 2011

  • Haldrup, Kristoffer; Harlang, Tobias; Christensen, Morten
  • Inorganic Chemistry, Vol. 50, Issue 19
  • DOI: 10.1021/ic2006875

Development and testing of a general amber force field
journal, January 2004

  • Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
  • Journal of Computational Chemistry, Vol. 25, Issue 9
  • DOI: 10.1002/jcc.20035

Time-Dependent Density Functional Response Theory for Molecules
book, November 1995

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Transition metal complexes as photosensitisers in one- and two-photon photodynamic therapy
journal, January 2019

  • McKenzie, Luke K.; Bryant, Helen E.; Weinstein, Julia A.
  • Coordination Chemistry Reviews, Vol. 379
  • DOI: 10.1016/j.ccr.2018.03.020

NADPH levels affect cellular epigenetic state by inhibiting HDAC3–Ncor complex
journal, January 2021

Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study
journal, March 2014

  • Reinhard, M.; Penfold, T. J.; Lima, F. A.
  • Structural Dynamics, Vol. 1, Issue 2
  • DOI: 10.1063/1.4871751

Micro-focused MHz pink beam for time-resolved X-ray emission spectroscopy
journal, October 2019

  • Tu, Ming-Feng; Doumy, Gilles; Al Haddad, Andre
  • Journal of Synchrotron Radiation, Vol. 26, Issue 6
  • DOI: 10.1107/S1600577519012268

Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
text, January 2019

Cellular Toxicity Induced by the Photorelease of a Caged Bioactive Molecule: Design of a Potential Dual-Action Ru(II) Complex
journal, July 2013

  • Sgambellone, Mark A.; David, Amanda; Garner, Robert N.
  • Journal of the American Chemical Society, Vol. 135, Issue 30
  • DOI: 10.1021/ja4045604

An Amphiphilic Ruthenium Polymetallodrug for Combined Photodynamic Therapy and Photochemotherapy In Vivo
journal, December 2016

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory †
journal, December 2008

  • DeBeer George, Serena; Petrenko, Taras; Neese, Frank
  • The Journal of Physical Chemistry A, Vol. 112, Issue 50
  • DOI: 10.1021/jp803174m

Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004

  • Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 4
  • DOI: 10.1021/jp0363287

Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
journal, November 2018

Photoinduced Structural Dynamics of Molecular Systems Mapped by Time-Resolved X-ray Methods
journal, May 2017

Effects of multivalent hexacyanoferrates and their ion pairs on water molecule dynamics measured with terahertz spectroscopy
journal, January 2017

  • DiTucci, Matthew J.; Böhm, Fabian; Schwaab, Gerhard
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 10
  • DOI: 10.1039/c6cp08423k

Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp) 2 ] 2+
journal, June 2019

Developments in time-resolved x-ray research at APS beamline 7ID
conference, January 2016

  • Walko, D. A.; Adams, B. W.; Doumy, G.
  • PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON SYNCHROTRON RADIATION INSTRUMENTATION – SRI2015, AIP Conference Proceedings
  • DOI: 10.1063/1.4952871

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
journal, February 2012

  • Noro, Takeshi; Sekiya, Masahiro; Koga, Toshikatsu
  • Theoretical Chemistry Accounts, Vol. 131, Issue 2
  • DOI: 10.1007/s00214-012-1124-z

Nanometer patterning of water by tetraanionic ferrocyanide stabilized in aqueous nanodrops
journal, January 2017

  • DiTucci, Matthew J.; Williams, Evan R.
  • Chemical Science, Vol. 8, Issue 2
  • DOI: 10.1039/c6sc03722d

Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers
journal, May 2013

  • Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 21
  • DOI: 10.1021/jp401020j

The ultrafast X-ray spectroscopic revolution in chemical dynamics
journal, May 2018

  • Kraus, Peter M.; Zürch, Michael; Cushing, Scott K.
  • Nature Reviews Chemistry, Vol. 2, Issue 6
  • DOI: 10.1038/s41570-018-0008-8

Manipulating charge transfer excited state relaxation and spin crossover in iron coordination complexes with ligand substitution
text, January 2017

  • Zhang, Wenkai; Kjær, Kasper S.; Alonso-Mori, Roberto
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2016-06105

Electron photodetachment from [Fe(CN)6]4−: photoelectron relaxation and geminate recombination
journal, July 2001

Hydration Dynamics of Cyanoferrate Anions Examined by Ultrafast Infrared Spectroscopy
journal, March 2014

  • Yu, Pengyun; Yang, Fan; Zhao, Juan
  • The Journal of Physical Chemistry B, Vol. 118, Issue 11
  • DOI: 10.1021/jp410614f

Excited State Chemistry of the Ferrocyanide Ion in Aqueous Solution. II. Photoaquation
journal, October 1971

  • Shirom, Miriam; Stein, Gabriel
  • The Journal of Chemical Physics, Vol. 55, Issue 7
  • DOI: 10.1063/1.1676588

Excited State Chemistry of the Ferrocyanide Ion in Aqueous Solution. I. Formation of the Hydrated Electron
journal, October 1971

  • Shirom, Miriam; Stein, Gabriel
  • The Journal of Chemical Physics, Vol. 55, Issue 7
  • DOI: 10.1063/1.1676587

Transition-Metal-Complexed Molecular Machine Prototypes
journal, May 2006

Sunlight-induced photochemistry of aqueous solutions of hexacyanoferrate(II) and -(III) ions
journal, September 1993

  • Rader, W. Scott; Solujic, Ljiljana; Milosavljevic, Emil B.
  • Environmental Science & Technology, Vol. 27, Issue 9
  • DOI: 10.1021/es00046a016

Combatting AMR: photoactivatable ruthenium( ii )-isoniazid complex exhibits rapid selective antimycobacterial activity
journal, January 2017

  • Smith, Nichola A.; Zhang, Pingyu; Greenough, Simon E.
  • Chemical Science, Vol. 8, Issue 1
  • DOI: 10.1039/c6sc03028a

Feasibility of Valence-to-Core X-ray Emission Spectroscopy for Tracking Transient Species
journal, February 2015

  • March, Anne Marie; Assefa, Tadesse A.; Bressler, Christian
  • The Journal of Physical Chemistry C, Vol. 119, Issue 26
  • DOI: 10.1021/jp511838q

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
journal, May 1980

  • McLean, A. D.; Chandler, G. S.
  • The Journal of Chemical Physics, Vol. 72, Issue 10, p. 5639-5648
  • DOI: 10.1063/1.438980

Photoconductivity studies of the ferrocyanide ion under high pressure
journal, January 1981

  • Finston, M. I.; Drickamer, H. G.
  • The Journal of Physical Chemistry, Vol. 85, Issue 1
  • DOI: 10.1021/j150601a013

RuBi-Glutamate: two-photon and visible-light photoactivation of neurons and dendritic spines
text, January 2009

  • Fino, Elodie; Araya, Roberto; Peterka, Darcy
  • Columbia University
  • DOI: 10.7916/d86w9hcd

Unexpected Role of Ru(II) Orbital and Spin Contribution on Photoinduced Ligand Exchange: New Mechanism To Access the Photodynamic Therapy Window
journal, April 2019

  • Loftus, Lauren M.; Al-Afyouni, Kathlyn F.; Rohrabaugh, Thomas N.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 16
  • DOI: 10.1021/acs.jpcc.9b01576

Kinetics of the photoaquation of Hexacyanoferrate(II) ion
journal, January 1983

A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes
journal, July 1997

  • Westre, Tami E.; Kennepohl, Pierre; DeWitt, Jane G.
  • Journal of the American Chemical Society, Vol. 119, Issue 27
  • DOI: 10.1021/ja964352a

Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution
journal, March 2008

  • Valiev, Marat; Bylaska, Eric J.; Dupuis, Michel
  • The Journal of Physical Chemistry A, Vol. 112, Issue 12
  • DOI: 10.1021/jp7104709

Vibrational and rotational dynamics of cyanoferrates in solution
journal, August 2004

  • Sando, Gerald M.; Zhong, Q.; Owrutsky, J. C.
  • The Journal of Chemical Physics, Vol. 121, Issue 5
  • DOI: 10.1063/1.1767072

Reconfiguring surface functions using visible-light-controlled metal-ligand coordination
journal, September 2018

Effects of pH on the degradation of aqueous ferricyanide by photolysis and photocatalysis under solar radiation
journal, February 2010

  • Arellano, Carlos Antonio Pineda; Martínez, Susana Silva
  • Solar Energy Materials and Solar Cells, Vol. 94, Issue 2
  • DOI: 10.1016/j.solmat.2009.10.008

Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study
journal, January 2014

  • Engel, Nicholas; Bokarev, Sergey I.; Suljoti, Edlira
  • The Journal of Physical Chemistry B, Vol. 118, Issue 6
  • DOI: 10.1021/jp411782y

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

  • Joung, In Suk; Cheatham, Thomas E.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 30
  • DOI: 10.1021/jp8001614

Fe L-Edge XAS Studies of K 4 [Fe(CN) 6 ] and K 3 [Fe(CN) 6 ]:  A Direct Probe of Back-Bonding
journal, August 2006

  • Hocking, Rosalie K.; Wasinger, Erik C.; de Groot, Frank M. F.
  • Journal of the American Chemical Society, Vol. 128, Issue 32
  • DOI: 10.1021/ja061802i

X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions
journal, September 2014

  • Penfold, T. J.; Reinhard, M.; Rittmann-Frank, M. H.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 40
  • DOI: 10.1021/jp5055588

Ultralow-intensity near-infrared light induces drug delivery by upconverting nanoparticles
journal, January 2015

  • He, Shuqing; Krippes, Kristina; Ritz, Sandra
  • Chemical Communications, Vol. 51, Issue 2
  • DOI: 10.1039/c4cc07489k

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Valence Photoemission Spectra of Aqueous Fe 2+/3+ and [Fe(CN) 6 ] 4–/3– and Their Interpretation by DFT Calculations
journal, October 2011

  • Seidel, Robert; Thürmer, Stephan; Moens, Jan
  • The Journal of Physical Chemistry B, Vol. 115, Issue 40
  • DOI: 10.1021/jp203997p

Time-resolved studies of solvation: the photodissociation of hexacarbonylchromium in pentanol
journal, October 1987

  • Simon, John D.; Xie, Xiaoliang.
  • The Journal of Physical Chemistry, Vol. 91, Issue 22
  • DOI: 10.1021/j100306a007

Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study
preprint, January 2013

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    X-ray tracking of structural changes during a subnanosecond solid-solid phase transition in cobalt nanoparticles
    journal, December 2019

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