Site-specific electronic structure of imidazole and imidazolium in aqueous solutions

Meyer, F.; Blum, M.; Benkert, A.; Hauschild, D.; Jeyachandran, Y. L.; Wilks, R. G.; Yang, W.; Bär, M.; Reinert, F.; Heske, C.; Zharnikov, M.; Weinhardt, L.

doi:10.1039/C7CP07885D

Title: Site-specific electronic structure of imidazole and imidazolium in aqueous solutions

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Physical Chemistry Chemical Physics

DOI:https://doi.org/10.1039/C7CP07885D· OSTI ID:1434084

Meyer, F. ^[1]; Blum, M. ^[2]; Benkert, A. ^[3];

^[3]; Jeyachandran, Y. L. ^[4]; Wilks, R. G. ^[5];

^[6];

^[5]; Reinert, F. ^[1];

^[2];

^[4];

^[2]

Universität Würzburg, Experimentelle Physik VII, Würzburg 97074, Germany
Department of Chemistry and Biochemistry, University of Nevada, Las Vegas (UNLV), NV 89154-4003, USA
Universität Würzburg, Experimentelle Physik VII, Würzburg 97074, Germany, Institute for Photon Science and Synchrotron Radiation (IPS)
Angewandte Physikalische Chemie, Universität Heidelberg, Heidelberg 69120, Germany
Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin 14109, Germany
Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, Berkeley, USA

The electronic structures of aqueous imidazole and imidazolium solutions are studied in an atom- and site-specific fashion using soft X-ray spectroscopy.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1434084

Journal Information:: Physical Chemistry Chemical Physics, Journal Name: Physical Chemistry Chemical Physics Vol. 20 Journal Issue: 12; ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

Citation Metrics:

Cited by: 14 works

Citation information provided by
Web of Science

References (48)

Molecular dynamics simulations of fine structure in oxygen $K$ -edge x-ray emission spectra of liquid water and ice Odelius, Michael Physical Review B, Vol. 79, Issue 14 https://doi.org/10.1103/PhysRevB.79.144204	journal	April 2009
Self-association of organic solutes in solution: a NEXAFS study of aqueous imidazole Thomason, M. J.; Seabourne, C. R.; Sattelle, B. M. Faraday Discussions, Vol. 179 https://doi.org/10.1039/C5FD00005J	journal	January 2015
Effective core potential parameters for first‐ and second‐row atoms Pettersson, Lars G. M.; Wahlgren, Ulf; Gropen, Odd The Journal of Chemical Physics, Vol. 86, Issue 4 https://doi.org/10.1063/1.452115	journal	February 1987
High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs Tokushima, T.; Harada, Y.; Takahashi, O. Chemical Physics Letters, Vol. 460, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.04.077	journal	July 2008
One-dimensional imidazole aggregate in aluminium porous coordination polymers with high proton conductivity Bureekaew, Sareeya; Horike, Satoshi; Higuchi, Masakazu Nature Materials, Vol. 8, Issue 10 https://doi.org/10.1038/nmat2526	journal	September 2009
Nuclear dynamics in the core-excited state of aqueous ammonia probed by resonant inelastic soft x-ray scattering Weinhardt, L.; Weigand, M.; Fuchs, O. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104202	journal	September 2011
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Analysis of molecular electronic structure of imidazole- and benzimidazole-based inhibitors: A simple recipe for qualitative estimation of chemical hardness Kovačević, Nataša; Kokalj, Anton Corrosion Science, Vol. 53, Issue 3 https://doi.org/10.1016/j.corsci.2010.11.016	journal	March 2011
Molecular aggregation phenomena in solution: an energy dispersive X-ray diffraction study of concentrated imidazole water solutions Gontrani, Lorenzo; Caminiti, Ruggero; Bencivenni, Luigi Chemical Physics Letters, Vol. 301, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)00005-6	journal	February 1999
Ultrafast Proton Dynamics in Aqueous Amino Acid Solutions Studied by Resonant Inelastic Soft X-ray Scattering Blum, M.; Odelius, M.; Weinhardt, L. The Journal of Physical Chemistry B, Vol. 116, Issue 46 https://doi.org/10.1021/jp302958j	journal	November 2012
Ionic Solutions Probed by Resonant Inelastic X-ray Scattering Yin, Zhong; Rajkovic, Ivan; Thekku Veedu, Sreevidya Zeitschrift für Physikalische Chemie, Vol. 229, Issue 10-12 https://doi.org/10.1515/zpch-2015-0610	journal	January 2015
Nuclear dynamics and spectator effects in resonant inelastic soft x-ray scattering of gas-phase water molecules Weinhardt, Lothar; Benkert, Andreas; Meyer, Frank The Journal of Chemical Physics, Vol. 136, Issue 14 https://doi.org/10.1063/1.3702644	journal	April 2012
Pseudoequivalent Nitrogen Atoms in Aqueous Imidazole Distinguished by Chemical Shifts in Photoelectron Spectroscopy Nolting, Dirk; Ottosson, Niklas; Faubel, Manfred Journal of the American Chemical Society, Vol. 130, Issue 26 https://doi.org/10.1021/ja8022384	journal	July 2008
Absolute photoionization cross sections with ultra-high energy resolution for Ar, Kr, Xe and N2 in inner-shell ionization regions Kato, M.; Morishita, Y.; Oura, M. Journal of Electron Spectroscopy and Related Phenomena, Vol. 160, Issue 1-3 https://doi.org/10.1016/j.elspec.2007.06.003	journal	August 2007
Solid and liquid spectroscopic analysis (SALSA)–a soft x-ray spectroscopy endstation with a novel flow-through liquid cell Blum, M.; Weinhardt, L.; Fuchs, O. Review of Scientific Instruments, Vol. 80, Issue 12 https://doi.org/10.1063/1.3257926	journal	December 2009
A novel proton exchange membrane prepared from imidazole metal complex and Nafion for low humidity Yang, Lijia; Tang, Beibei; Wu, Peiyi Journal of Membrane Science, Vol. 467 https://doi.org/10.1016/j.memsci.2014.05.033	journal	October 2014
Snapshots of the Fluctuating Hydrogen Bond Network in Liquid Water on the Sub-Femtosecond Timescale with Vibrational Resonant Inelastic x-ray Scattering Pietzsch, A.; Hennies, F.; Miedema, P. S. Physical Review Letters, Vol. 114, Issue 8 https://doi.org/10.1103/PhysRevLett.114.088302	journal	February 2015
A critical comparison of selected 1s and 2p core hole widths Prince, K. C.; Vondráček, M.; Karvonen, J. Journal of Electron Spectroscopy and Related Phenomena, Vol. 101-103 https://doi.org/10.1016/S0368-2048(98)00436-8	journal	June 1999
Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation Eckert, Sebastian; Niskanen, Johannes; Jay, Raphael M. Physical Chemistry Chemical Physics, Vol. 19, Issue 47 https://doi.org/10.1039/C7CP05713J	journal	January 2017
High-resolution, high-transmission soft x-ray spectrometer for the study of biological samples Fuchs, O.; Weinhardt, L.; Blum, M. Review of Scientific Instruments, Vol. 80, Issue 6 https://doi.org/10.1063/1.3133704	journal	June 2009
Resonant inelastic x-ray scattering with symmetry-selective excitation Gel’mukhanov, Faris; Ågren, Hans Physical Review A, Vol. 49, Issue 6 https://doi.org/10.1103/PhysRevA.49.4378	journal	June 1994
Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy Odelius, Michael; Ogasawara, Hirohito; Nordlund, Dennis Physical Review Letters, Vol. 94, Issue 22 https://doi.org/10.1103/PhysRevLett.94.227401	journal	June 2005
Acid-base and tautomeric equilibriums in the solid state: nitrogen-15 NMR spectroscopy of histidine and imidazole Munowitz, M.; Bachovchin, W. W.; Herzfeld, J. Journal of the American Chemical Society, Vol. 104, Issue 5 https://doi.org/10.1021/ja00369a007	journal	March 1982
Resonant X-ray emission spectroscopy of liquid water: Novel instrumentation, high resolution, and the “map” approach Weinhardt, L.; Fuchs, O.; Blum, M. Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3 https://doi.org/10.1016/j.elspec.2009.02.014	journal	March 2010
Dynamic interpretation of resonant x-ray Raman scattering: Ethylene and benzene Hennies, F.; Polyutov, S.; Minkov, I. Physical Review A, Vol. 76, Issue 3 https://doi.org/10.1103/PhysRevA.76.032505	journal	September 2007
Resonant Inelastic Scattering Spectra of Free Molecules with Vibrational Resolution Hennies, Franz; Pietzsch, Annette; Berglund, Martin Physical Review Letters, Vol. 104, Issue 19 https://doi.org/10.1103/PhysRevLett.104.193002	journal	May 2010
Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation Godbout, Nathalie; Salahub, Dennis R.; Andzelm, Jan Canadian Journal of Chemistry, Vol. 70, Issue 2 https://doi.org/10.1139/v92-079	journal	February 1992
Isotope Effects in the Resonant Inelastic Soft X-ray Scattering Maps of Gas-Phase Methanol Benkert, A.; Meyer, F.; Hauschild, D. The Journal of Physical Chemistry A, Vol. 120, Issue 14 https://doi.org/10.1021/acs.jpca.6b02636	journal	April 2016
Designing Imidazole-Based Ionic Liquids and Ionic Liquid Monomers for Emerging Technologies Green, Matthew D.; Long, Timothy E. Polymer Reviews, Vol. 49, Issue 4 https://doi.org/10.1080/15583720903288914	journal	October 2009
Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy Ekimova, Maria; Quevedo, Wilson; Szyc, Łukasz Journal of the American Chemical Society, Vol. 139, Issue 36 https://doi.org/10.1021/jacs.7b07207	journal	August 2017
Ionization of Imidazole in the Gas Phase, Microhydrated Environments, and in Aqueous Solution Jagoda-Cwiklik, Barbara; Slavíček, Petr; Cwiklik, Lukasz The Journal of Physical Chemistry A, Vol. 112, Issue 16 https://doi.org/10.1021/jp711476g	journal	April 2008
Investigation of the Ionic Hydration in Aqueous Salt Solutions by Soft X-ray Emission Spectroscopy Jeyachandran, Y. L.; Meyer, F.; Benkert, A. The Journal of Physical Chemistry B, Vol. 120, Issue 31 https://doi.org/10.1021/acs.jpcb.6b03952	journal	July 2016
Density-functional approximation for the correlation energy of the inhomogeneous electron gas Perdew, John P. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.8822	journal	June 1986
Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory Triguero, L.; Pettersson, L. G. M.; Ågren, H. Physical Review B, Vol. 58, Issue 12 https://doi.org/10.1103/PhysRevB.58.8097	journal	September 1998
Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations Zhang, Gang; Musgrave, Charles B. The Journal of Physical Chemistry A, Vol. 111, Issue 8 https://doi.org/10.1021/jp061633o	journal	March 2007
Experimental studies of the core excitation of imidazole, 4,5-dicyanoimidazole, and s-triazine Apen, Elizabeth; Hitchcock, Adam P.; Gland, John L. The Journal of Physical Chemistry, Vol. 97, Issue 26 https://doi.org/10.1021/j100128a019	journal	July 1993
Monopeptide versus Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine via X-ray Absorption Spectroscopy Uejio, Janel S.; Schwartz, Craig P.; Duffin, Andrew M. The Journal of Physical Chemistry B, Vol. 114, Issue 13 https://doi.org/10.1021/jp911007k	journal	April 2010
The diffusion mechanism of an excess proton in imidazole molecule chains: first results of an ab initio molecular dynamics study Münch, W.; Kreuer, K. -D; Silvestri, W. Solid State Ionics, Vol. 145, Issue 1-4 https://doi.org/10.1016/S0167-2738(01)00941-9	journal	December 2001
Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments Liem, Steven Y.; Shaik, Majeed S.; Popelier, Paul L. A. The Journal of Physical Chemistry B, Vol. 115, Issue 39 https://doi.org/10.1021/jp2053234	journal	October 2011
Isotope and Temperature Effects in Liquid Water Probed by X-Ray Absorption and Resonant X-Ray Emission Spectroscopy Fuchs, O.; Zharnikov, M.; Weinhardt, L. Physical Review Letters, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRevLett.100.027801	journal	January 2008
Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH ₃ Weinhardt, L.; Ertan, E.; Iannuzzi, M. Physical Chemistry Chemical Physics, Vol. 17, Issue 40 https://doi.org/10.1039/C5CP04898B	journal	January 2015
Electron-hole correlation effects in core-level spectroscopy probed by the resonant inelastic soft x-ray scattering map of C ₆₀ Weinhardt, L.; Fuchs, O.; Batchelor, D. The Journal of Chemical Physics, Vol. 135, Issue 10 https://doi.org/10.1063/1.3633953	journal	September 2011
Screening in resonant X-ray emission of molecules Ågren, Hans; Luo, Yi; Gelmukhanov, Faris Journal of Electron Spectroscopy and Related Phenomena, Vol. 82, Issue 1-2 https://doi.org/10.1016/S0368-2048(96)03041-1	journal	November 1996
Dynamics of the OH group and the electronic structure of liquid alcohols Schreck, Simon; Pietzsch, Annette; Kunnus, Kristjan Structural Dynamics, Vol. 1, Issue 5 https://doi.org/10.1063/1.4897981	journal	September 2014
X-ray emission from pure and dilute H $_{2}$ O and D $_{2}$ O in a liquid microjet: Hydrogen bonds and nuclear dynamics Lange, Kathrin M.; Soldatov, Mikhail; Golnak, Ronny Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155104	journal	April 2012
Ion-Solvation-Induced Molecular Reorganization in Liquid Water Probed by Resonant Inelastic Soft X-ray Scattering Jeyachandran, Yekkoni L.; Meyer, Frank; Nagarajan, Sankaranarayanan The Journal of Physical Chemistry Letters, Vol. 5, Issue 23 https://doi.org/10.1021/jz502186a	journal	November 2014
A simple method for determining linear polarization and energy calibration of focused soft X-ray beams Watts, B.; Ade, H. Journal of Electron Spectroscopy and Related Phenomena, Vol. 162, Issue 2 https://doi.org/10.1016/j.elspec.2007.08.008	journal	February 2008
Fast dissociation of resonantly core excited H2S studied by vibrational and temporal analysis of the Auger spectra de Brito, Arnaldo Naves; de Brito, Alexandre Naves; Björneholm, Olle Journal of Molecular Structure: THEOCHEM, Vol. 394, Issue 2-3 https://doi.org/10.1016/S0166-1280(96)04828-2	journal	May 1997

Similar Records

Fluoroalkyl-functional imidazoles and imidazolium–based ionic liquids prepared via thiol-ene/yne click chemistry

Journal Article · Tue Sep 03 00:00:00 EDT 2019 · Journal of Molecular Liquids · OSTI ID:1434084

Moore, Levi M. J.; Greeson, Kevin T.; Redeker, Neil D.; +9 more

Local electronic structure of histidine in aqueous solution

Journal Article · Tue Mar 16 00:00:00 EDT 2021 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1434084

Kostko, O.; Xu, B.; Ahmed, M.

Kinetics of reduction of a series of imidazolium ions and cobalt(III)-imidazole complexes by 1-hydroxy-1-methylethyl radicals

Journal Article · Wed Nov 29 00:00:00 EST 1989 · Inorganic Chemistry; (USA) · OSTI ID:1434084

Bakac, A; Espenson, J H; Butkovic, V; +2 more

Title: Site-specific electronic structure of imidazole and imidazolium in aqueous solutions

Citation Formats

References (48)

Similar Records

Related Subjects