Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+
Abstract
Theoretical predictions show that depending on the populations of the Fe 3dxy, 3dxz, and 3dyz orbitals two possible quintet states can exist for the high-spin state of the photoswitchable model system [Fe(terpy)2]2+. The differences in the structure and molecular properties of these 5B2 and 5E quintets are very small and pose a substantial challenge for experiments to resolve them. Yet for a better understanding of the physics of this system, which can lead to the design of novel molecules with enhanced photoswitching performance, it is vital to determine which high-spin state is reached in the transitions that follow the light excitation. The quintet state can be prepared with a short laser pulse and can be studied with cutting-edge time-resolved X-ray techniques. Here we report on the application of an extended set of X-ray spectroscopy and scattering techniques applied to investigate the quintet state of [Fe(terpy)2]2+ 80 ps after light excitation. High-quality X-ray absorption, nonresonant emission, and resonant emission spectra as well as X-ray diffuse scattering data clearly reflect the formation of the high-spin state of the [Fe(terpy)2]2+ molecule; moreover, extended X-ray absorption fine structure spectroscopy resolves the Fe–ligand bond-length variations with unprecedented bond-length accuracy in time-resolved experiments. With ab initiomore »
- Authors:
-
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- Hungarian Academy Sciences, Budapest (Hungary)
- Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Physics
- European Synchrotron Radiation Facility (ESRF), Cedex (France)
- Argonne National Lab., IL (United States). Advanced Photon Source
- European XFEL, Hamburg (Germany)
- Sorbonne Universites - UPMC Univ. Paris (France)
- SLAC National Accelerator Center, Menlo Park, CA (United States)
- Lund Univ. (Sweden). Dept. of Chemical Physics
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1208941
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 119; Journal Issue: 11; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Vanko, Gyorgy, Bordage, Amelie, Papai, Matyas, Haldrup, Kristoffer, Glatzel, Pieter, March, Anne Marie, Doumy, Gilles, Britz, Alexander, Galler, Andreas, Assefa, Tadesse, Cabaret, Delphine, Juhin, Amelie, van Driel, Tim B., Kjær, Kasper S., Dohn, Asmus, Møller, Klaus B., Lemke, Henrik T., Gallo, Erik, Rovezzi, Mauro, Németh, Zoltán, Rozsályi, Emese, Rozgonyi, Tamás, Uhlig, Jens, Sundström, Villy, Nielsen, Martin M., Young, Linda, Southworth, Stephen H., Bressler, Christian, and Gawelda, Wojciech. Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+. United States: N. p., 2015.
Web. doi:10.1021/acs.jpcc.5b00557.
Vanko, Gyorgy, Bordage, Amelie, Papai, Matyas, Haldrup, Kristoffer, Glatzel, Pieter, March, Anne Marie, Doumy, Gilles, Britz, Alexander, Galler, Andreas, Assefa, Tadesse, Cabaret, Delphine, Juhin, Amelie, van Driel, Tim B., Kjær, Kasper S., Dohn, Asmus, Møller, Klaus B., Lemke, Henrik T., Gallo, Erik, Rovezzi, Mauro, Németh, Zoltán, Rozsályi, Emese, Rozgonyi, Tamás, Uhlig, Jens, Sundström, Villy, Nielsen, Martin M., Young, Linda, Southworth, Stephen H., Bressler, Christian, & Gawelda, Wojciech. Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+. United States. https://doi.org/10.1021/acs.jpcc.5b00557
Vanko, Gyorgy, Bordage, Amelie, Papai, Matyas, Haldrup, Kristoffer, Glatzel, Pieter, March, Anne Marie, Doumy, Gilles, Britz, Alexander, Galler, Andreas, Assefa, Tadesse, Cabaret, Delphine, Juhin, Amelie, van Driel, Tim B., Kjær, Kasper S., Dohn, Asmus, Møller, Klaus B., Lemke, Henrik T., Gallo, Erik, Rovezzi, Mauro, Németh, Zoltán, Rozsályi, Emese, Rozgonyi, Tamás, Uhlig, Jens, Sundström, Villy, Nielsen, Martin M., Young, Linda, Southworth, Stephen H., Bressler, Christian, and Gawelda, Wojciech. 2015.
"Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+". United States. https://doi.org/10.1021/acs.jpcc.5b00557. https://www.osti.gov/servlets/purl/1208941.
@article{osti_1208941,
title = {Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+},
author = {Vanko, Gyorgy and Bordage, Amelie and Papai, Matyas and Haldrup, Kristoffer and Glatzel, Pieter and March, Anne Marie and Doumy, Gilles and Britz, Alexander and Galler, Andreas and Assefa, Tadesse and Cabaret, Delphine and Juhin, Amelie and van Driel, Tim B. and Kjær, Kasper S. and Dohn, Asmus and Møller, Klaus B. and Lemke, Henrik T. and Gallo, Erik and Rovezzi, Mauro and Németh, Zoltán and Rozsályi, Emese and Rozgonyi, Tamás and Uhlig, Jens and Sundström, Villy and Nielsen, Martin M. and Young, Linda and Southworth, Stephen H. and Bressler, Christian and Gawelda, Wojciech},
abstractNote = {Theoretical predictions show that depending on the populations of the Fe 3dxy, 3dxz, and 3dyz orbitals two possible quintet states can exist for the high-spin state of the photoswitchable model system [Fe(terpy)2]2+. The differences in the structure and molecular properties of these 5B2 and 5E quintets are very small and pose a substantial challenge for experiments to resolve them. Yet for a better understanding of the physics of this system, which can lead to the design of novel molecules with enhanced photoswitching performance, it is vital to determine which high-spin state is reached in the transitions that follow the light excitation. The quintet state can be prepared with a short laser pulse and can be studied with cutting-edge time-resolved X-ray techniques. Here we report on the application of an extended set of X-ray spectroscopy and scattering techniques applied to investigate the quintet state of [Fe(terpy)2]2+ 80 ps after light excitation. High-quality X-ray absorption, nonresonant emission, and resonant emission spectra as well as X-ray diffuse scattering data clearly reflect the formation of the high-spin state of the [Fe(terpy)2]2+ molecule; moreover, extended X-ray absorption fine structure spectroscopy resolves the Fe–ligand bond-length variations with unprecedented bond-length accuracy in time-resolved experiments. With ab initio calculations we determine why, in contrast to most related systems, one configurational mode is insufficient for the description of the low-spin (LS)–high-spin (HS) transition. We identify the electronic structure origin of the differences between the two possible quintet modes, and finally, we unambiguously identify the formed quintet state as 5E, in agreement with our theoretical expectations.},
doi = {10.1021/acs.jpcc.5b00557},
url = {https://www.osti.gov/biblio/1208941},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 11,
volume = 119,
place = {United States},
year = {Thu Mar 19 00:00:00 EDT 2015},
month = {Thu Mar 19 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge
journal, January 2010
- Cabaret, Delphine; Bordage, Amélie; Juhin, Amélie
- Physical Chemistry Chemical Physics, Vol. 12, Issue 21
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005
- Ravel, B.; Newville, M.
- Journal of Synchrotron Radiation, Vol. 12, Issue 4
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
Charge, bond order and valence in the AB initio SCF theory
journal, May 1983
- Mayer, I.
- Chemical Physics Letters, Vol. 97, Issue 3
Lifetimes, spectra, and quenching of the excited states of polypyridine complexes of iron(II), ruthenium(II), and osmium(II)
journal, February 1980
- Creutz, Carol; Chou, Mei; Netzel, Thomas L.
- Journal of the American Chemical Society, Vol. 102, Issue 4
Multiplet effects in X-ray spectroscopy
journal, January 2005
- Groot, Frank de
- Coordination Chemistry Reviews, Vol. 249, Issue 1-2
Crystal Structure of Bis(2,2':6',2"-terpyridine)iron(II) Bis(perchlorate) Hydrate
journal, January 1985
- Baker, At; Goodwin, Ha
- Australian Journal of Chemistry, Vol. 38, Issue 1
Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
journal, January 2009
- Bressler, Ch.; Milne, C.; Pham, V. -T.
- Science, Vol. 323, Issue 5913
Analysis of time-resolved X-ray scattering data from solution-state systems
journal, February 2010
- Haldrup, Kristoffer; Christensen, Morten; Meedom Nielsen, Martin
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 66, Issue 2
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
journal, December 2001
- Reiher, Markus; Salomon, Oliver; Artur Hess, Bernd
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 1
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
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
Bond order and valence: Relations to Mulliken's population analysis
journal, July 1984
- Mayer, I.
- International Journal of Quantum Chemistry, Vol. 26, Issue 1
Excited state potential energy surfaces of bistridentate RuII complexes – A TD-DFT study
journal, October 2012
- Österman, Tomas; Persson, Petter
- Chemical Physics, Vol. 407
High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes—electronic and structural information
journal, January 2005
- Glatzel, Pieter; Bergmann, Uwe
- Coordination Chemistry Reviews, Vol. 249, Issue 1-2
Chemistry with ADF
journal, January 2001
- te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.
- Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967
X-ray linear dichroism in cubic compounds: The case of in
journal, November 2008
- Juhin, Amélie; Brouder, Christian; Arrio, Marie-Anne
- Physical Review B, Vol. 78, Issue 19
Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992
- Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
- The Journal of Chemical Physics, Vol. 96, Issue 2
Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule
journal, July 2006
- Hauser, Andreas; Enachescu, Cristian; Daku, Max Lawson
- Coordination Chemistry Reviews, Vol. 250, Issue 13-14
Efficacious Form for Model Pseudopotentials
journal, May 1982
- Kleinman, Leonard; Bylander, D. M.
- Physical Review Letters, Vol. 48, Issue 20
3d x-ray-absorption lines and the 3 4 multiplets of the lanthanides
journal, October 1985
- Thole, B. T.; van der Laan, G.; Fuggle, J. C.
- Physical Review B, Vol. 32, Issue 8
Impulsive solvent heating probed by picosecond x-ray diffraction
journal, March 2006
- Cammarata, M.; Lorenc, M.; Kim, T. K.
- The Journal of Chemical Physics, Vol. 124, Issue 12
Parameter-free calculations of X-ray spectra with FEFF9
journal, January 2010
- Rehr, John J.; Kas, Joshua J.; Vila, Fernando D.
- Physical Chemistry Chemical Physics, Vol. 12, Issue 21
Guest–Host Interactions Investigated by Time-Resolved X-ray Spectroscopies and Scattering at MHz Rates: Solvation Dynamics and Photoinduced Spin Transition in Aqueous Fe(bipy) 3 2+
journal, October 2012
- Haldrup, K.; Vankó, G.; Gawelda, W.
- The Journal of Physical Chemistry A, Vol. 116, Issue 40
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
Probing the Anisotropic Distortion of Photoexcited Spin Crossover Complexes with Picosecond X-ray Absorption Spectroscopy
journal, February 2014
- Canton, Sophie E.; Zhang, Xiaoyi; Lawson Daku, Latévi M.
- The Journal of Physical Chemistry C, Vol. 118, Issue 8
Exploiting EXAFS and XANES for time-resolved molecular structures in liquids
journal, May 2008
- Bressler, Christian; Abela, Rafael; Chergui, Majed
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 223, Issue 4-5
Light-induced excited spin state trapping in a transition-metal complex: The hexa-1-propyltetrazole-iron (II) tetrafluoroborate spin-crossover system
journal, March 1984
- Decurtins, S.; Gütlich, P.; Köhler, C. P.
- Chemical Physics Letters, Vol. 105, Issue 1
Light-induced spin crossover in Fe(II)-based complexes: The full photocycle unraveled by ultrafast optical and X-ray spectroscopies
journal, November 2010
- Cannizzo, A.; Milne, C. J.; Consani, C.
- Coordination Chemistry Reviews, Vol. 254, Issue 21-22
Efficient pseudopotentials for plane-wave calculations
journal, January 1991
- Troullier, N.; Martins, José Luriaas
- Physical Review B, Vol. 43, Issue 3
Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution: Application to spin crossover complexes
journal, March 2009
- Gawelda, W.; Pham, V. -T.; van der Veen, R. M.
- The Journal of Chemical Physics, Vol. 130, Issue 12
Ultrafast Nonadiabatic Dynamics of [Fe II (bpy) 3 ] 2+ in Solution
journal, July 2007
- Gawelda, Wojciech; Cannizzo, Andrea; Pham, Van-Thai
- Journal of the American Chemical Society, Vol. 129, Issue 26
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980
- Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
- Chemical Physics, Vol. 48, Issue 2
X-ray absorption near-edge structure calculations beyond the muffin-tin approximation
journal, March 2001
- Joly, Y.
- Physical Review B, Vol. 63, Issue 12
MOLCAS 7: The Next Generation
journal, January 2010
- Aquilante, Francesco; De Vico, Luca; Ferré, Nicolas
- Journal of Computational Chemistry, Vol. 31, Issue 1
Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001
- Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
- Reviews of Modern Physics, Vol. 73, Issue 2
Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy
journal, March 2010
- Bressler, Christian; Chergui, Majed
- Annual Review of Physical Chemistry, Vol. 61, Issue 1
Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature
journal, January 2011
- Venkataramani, S.; Jana, U.; Dommaschk, M.
- Science, Vol. 331, Issue 6016
Relative energy of the high-(T2g5) and low-(A1g1) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory
journal, September 2006
- Pierloot, Kristine; Vancoillie, Steven
- The Journal of Chemical Physics, Vol. 125, Issue 12
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986
- Perdew, John P.
- Physical Review B, Vol. 33, Issue 12
Electronic Structure of CoO Nanocrystals and a Single Crystal Probed by Resonant X-ray Emission Spectroscopy
journal, July 2012
- van Schooneveld, Matti M.; Kurian, Reshmi; Juhin, Amélie
- The Journal of Physical Chemistry C, Vol. 116, Issue 29
Exceptional Excited-State Lifetime of an Iron(II)– N -Heterocyclic Carbene Complex Explained
journal, May 2014
- Fredin, Lisa A.; Pápai, Mátyás; Rozsályi, Emese
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 12
Angular dependence of core hole screening in : A calculation of the oxygen and cobalt -edge x-ray absorption spectra
journal, March 2010
- Juhin, Amélie; de Groot, Frank; Vankó, György
- Physical Review B, Vol. 81, Issue 11
Elimination of the inner-shell lifetime broadening in x-ray-absorption spectroscopy
journal, November 1991
- Hämäläinen, K.; Siddons, D. P.; Hastings, J. B.
- Physical Review Letters, Vol. 67, Issue 20
Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2′-bipyridine) 3 ] 2+
journal, November 2013
- Sousa, Carmen; de Graaf, Coen; Rudavskyi, Andrii
- Chemistry - A European Journal, Vol. 19, Issue 51
Intersystem crossing in the [Fe(ptz) 6 ](BF 4 ) 2 spin crossover system (ptz=1‐propyltetrazole)
journal, February 1991
- Hauser, Andreas
- The Journal of Chemical Physics, Vol. 94, Issue 4
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
Photochemically-induced perturbation of the 1 A ⇌ 5 T equilibrium in Fe 11 complexes by pulsed laser irradiation in the metal-to-ligand charge-transfer absorption band
journal, January 1982
- McGravey, John J.; Lawthers, Ian
- J. Chem. Soc., Chem. Commun., Issue 16
Intersystem crossing dynamics in Fe(II) coordination compounds
journal, December 1991
- Hauser, Andreas; Vef, Andreas; Adler, Peter
- The Journal of Chemical Physics, Vol. 95, Issue 12
Bond order and valence indices: A personal account
journal, January 2006
- Mayer, I.
- Journal of Computational Chemistry, Vol. 28, Issue 1
Intrinsic charge transfer gap in NiO from -edge x-ray absorption spectroscopy
journal, January 2009
- Gougoussis, C.; Calandra, M.; Seitsonen, A.
- Physical Review B, Vol. 79, Issue 4
Control of Magnetic Properties through External Stimuli
journal, March 2007
- Sato, Osamu; Tao, Jun; Zhang, Yuan-Zhu
- Angewandte Chemie International Edition, Vol. 46, Issue 13
Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions
journal, December 2012
- Pápai, Mátyás; Vankó, György; de Graaf, Coen
- Journal of Chemical Theory and Computation, Vol. 9, Issue 1
X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and -quartz
journal, November 2002
- Taillefumier, Mathieu; Cabaret, Delphine; Flank, Anne-Marie
- Physical Review B, Vol. 66, Issue 19
The Theory of Atomic Structure and Spectra
book, December 1981
- Cowan, Robert D.
- Los Alamos Series in Basic and Applied Sciences, Vol. 3
Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex
journal, July 2010
- Vankó, György; Glatzel, Pieter; Pham, Van-Thai
- Angewandte Chemie International Edition, Vol. 49, Issue 34
Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex
journal, July 2005
- Lawson Daku, Latévi Max; Vargas, Alfredo; Hauser, Andreas
- ChemPhysChem, Vol. 6, Issue 7
Spin-Transition Polymers: From Molecular Materials Toward Memory Devices
journal, January 1998
- Kahn, O.
- Science, Vol. 279, Issue 5347
Strong Field Iron(II) Complex Converted by Light into a Long-Lived High-Spin State
journal, October 2000
- Renz, Franz; Oshio, Hiroki; Ksenofontov, Vadim
- Angewandte Chemie, Vol. 39, Issue 20
Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy) 3 ](Cl) 2 in the Low-Spin and in the High-Spin States
journal, May 2010
- Lawson Daku, Latévi Max; Hauser, Andreas
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 12
First-Principles Full-Potential Calculations of the Fe K Pre-Edge and Near-Edge Structure in Carbonmonoxy-Myoglobin
conference, January 2007
- Arfaoui, M.; Cabaret, D.; Della Longa, S.
- X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, AIP Conference Proceedings
Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex
journal, July 2010
- Vankó, György; Glatzel, Pieter; Pham, Van-Thai
- Angewandte Chemie International Edition, Vol. 49, Issue 34
Bond order and valence indices: A personal account
journal, January 2006
- Mayer, I.
- Journal of Computational Chemistry, Vol. 28, Issue 1
Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule
journal, July 2006
- Hauser, Andreas; Enachescu, Cristian; Daku, Max Lawson
- Coordination Chemistry Reviews, Vol. 250, Issue 13-14
Light-induced spin crossover in Fe(II)-based complexes: The full photocycle unraveled by ultrafast optical and X-ray spectroscopies
journal, November 2010
- Cannizzo, A.; Milne, C. J.; Consani, C.
- Coordination Chemistry Reviews, Vol. 254, Issue 21-22
Ultrafast Nonadiabatic Dynamics of [Fe II (bpy) 3 ] 2+ in Solution
journal, July 2007
- Gawelda, Wojciech; Cannizzo, Andrea; Pham, Van-Thai
- Journal of the American Chemical Society, Vol. 129, Issue 26
Guest–Host Interactions Investigated by Time-Resolved X-ray Spectroscopies and Scattering at MHz Rates: Solvation Dynamics and Photoinduced Spin Transition in Aqueous Fe(bipy) 3 2+
journal, October 2012
- Haldrup, K.; Vankó, G.; Gawelda, W.
- The Journal of Physical Chemistry A, Vol. 116, Issue 40
Parameter-free calculations of X-ray spectra with FEFF9
journal, January 2010
- Rehr, John J.; Kas, Joshua J.; Vila, Fernando D.
- Physical Chemistry Chemical Physics, Vol. 12, Issue 21
First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge
journal, January 2010
- Cabaret, Delphine; Bordage, Amélie; Juhin, Amélie
- Physical Chemistry Chemical Physics, Vol. 12, Issue 21
Introducing a standard method for experimental determination of the solvent response in laser pump, X-ray probe time-resolved wide-angle X-ray scattering experiments on systems in solution
journal, January 2013
- Kjær, Kasper Skov; van Driel, Tim B.; Kehres, Jan
- Phys. Chem. Chem. Phys., Vol. 15, Issue 36
Impulsive solvent heating probed by picosecond x-ray diffraction
journal, March 2006
- Cammarata, M.; Lorenc, M.; Kim, T. K.
- The Journal of Chemical Physics, Vol. 124, Issue 12
Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution: Application to spin crossover complexes
journal, March 2009
- Gawelda, W.; Pham, V. -T.; van der Veen, R. M.
- The Journal of Chemical Physics, Vol. 130, Issue 12
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
Intersystem crossing dynamics in Fe(II) coordination compounds
journal, December 1991
- Hauser, Andreas; Vef, Andreas; Adler, Peter
- The Journal of Chemical Physics, Vol. 95, Issue 12
Angular dependence of X-ray absorption spectra
journal, January 1990
- Brouder, C.
- Journal of Physics: Condensed Matter, Vol. 2, Issue 3
The 1s x-ray absorption pre-edge structures in transition metal oxides
journal, February 2009
- de Groot, Frank; Vankó, György; Glatzel, Pieter
- Journal of Physics: Condensed Matter, Vol. 21, Issue 10
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Structural Determination of a Short-Lived Excited Iron(II) Complex by Picosecond X-Ray Absorption Spectroscopy
journal, February 2007
- Gawelda, Wojciech; Pham, Van-Thai; Benfatto, Maurizio
- Physical Review Letters, Vol. 98, Issue 5
Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
journal, January 2009
- Bressler, Ch.; Milne, C.; Pham, V. -T.
- Science, Vol. 323, Issue 5913
Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature
journal, January 2011
- Venkataramani, S.; Jana, U.; Dommaschk, M.
- Science, Vol. 331, Issue 6016
Exploiting EXAFS and XANES for time-resolved molecular structures in liquids
journal, May 2008
- Bressler, Christian; Abela, Rafael; Chergui, Majed
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 223, Issue 4-5
Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra
text, January 2009
- Juhin, Amélie; De Groot, Frank; Vankó, György
- arXiv
Structural relaxations around Ti, Cr and Fe impurities in alpha-Al2O3 probed by x-ray absorption near edge structure combined with first-principles calculations
text, January 2005
- Gaudry, Emilie; Cabaret, Delphine; Sainctavit, Philippe
- arXiv
Works referencing / citing this record:
Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy
journal, February 2018
- Penfold, Thomas J.; Szlachetko, Jakub; Santomauro, Fabio G.
- Nature Communications, Vol. 9, Issue 1
Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm
journal, June 2017
- Wernet, Ph.; Leitner, T.; Josefsson, I.
- The Journal of Chemical Physics, Vol. 146, Issue 21
Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
text, January 2020
- Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Boosting Vis/NIR Charge-Transfer Absorptions of Iron(II) Complexes by N-Alkylation and N-Deprotonation in the Ligand Backbone
journal, May 2017
- Mengel, Andreas K. C.; Bissinger, Christian; Dorn, Matthias
- Chemistry - A European Journal, Vol. 23, Issue 33
Structural Dynamics of Spin Crossover in Iron(II) Complexes with Extended-Tripod Ligands
journal, September 2017
- Stock, Philipp; Wiedemann, Dennis; Petzold, Holm
- Inorganics, Vol. 5, Issue 3
Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
journal, October 2019
- Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
- Angewandte Chemie, Vol. 132, Issue 1
Time-resolved X-ray spectroscopies of chemical systems: New perspectives
journal, May 2016
- Chergui, Majed
- Structural Dynamics, Vol. 3, Issue 3
Spin-state dependence of the structural and vibrational properties of solvated iron( ii ) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy) 2 ]Cl 2
journal, January 2019
- Lawson Daku, Latévi M.
- Physical Chemistry Chemical Physics, Vol. 21, Issue 2
Structural Dynamics of Spin Crossover in Iron(II) Complexes with Extended-Tripod Ligands
text, January 2017
- Stock, Philipp; Wiedemann, Dennis; Petzold, Holm
- Technische Universität Berlin
Theoretical X‐ray spectroscopy of transition metal compounds
journal, July 2019
- Bokarev, Sergey I.; Kühn, Oliver
- WIREs Computational Molecular Science, Vol. 10, Issue 1
Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)$_5$ via a singlet pathway upon excitation at 266 nm
text, January 2017
- Wernet, Philippe; Leitner, T.; Josefsson, I.
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Short-wavelength free-electron laser sources and science: a review
journal, October 2017
- Seddon, E. A.; Clarke, J. A.; Dunning, D. J.
- Reports on Progress in Physics, Vol. 80, Issue 11
Short-wavelength free-electron laser sources and science: a review
text, January 2017
- Seddon, E. A.; Clarke, J. A.; Dunning, D. J.
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity
journal, October 2019
- March, Anne Marie; Doumy, Gilles; Andersen, Amity
- The Journal of Chemical Physics, Vol. 151, Issue 14
Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces
journal, May 2019
- Francés‐Monerris, Antonio; Gros, Philippe C.; Assfeld, Xavier
- ChemPhotoChem, Vol. 3, Issue 9
Interfacial charge separation and photovoltaic efficiency in Fe( ii )–carbene sensitized solar cells
journal, January 2016
- Pastore, Mariachiara; Duchanois, Thibaut; Liu, Li
- Physical Chemistry Chemical Physics, Vol. 18, Issue 40
On the calculation of x-ray scattering signals from pairwise radial distribution functions
journal, November 2015
- Dohn, Asmus O.; Biasin, Elisa; Haldrup, Kristoffer
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 24
A multi-MHz single-shot data acquisition scheme with high dynamic range: pump–probe X-ray experiments at synchrotrons
text, January 2016
- Britz, Alexander; Assefa, Tadesse; Galler, Andreas
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
journal, January 2020
- Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
- Angewandte Chemie International Edition, Vol. 59, Issue 1
A multi-MHz single-shot data acquisition scheme with high dynamic range: pump–probe X-ray experiments at synchrotrons
journal, October 2016
- Britz, Alexander; Assefa, Tadesse A.; Galler, Andreas
- Journal of Synchrotron Radiation, Vol. 23, Issue 6
X-ray Absorption and Emission Spectroscopic Studies of [L 2 Fe 2 S 2 ] n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron–Sulfur Clusters
journal, April 2016
- Kowalska, Joanna K.; Hahn, Anselm W.; Albers, Antonia
- Inorganic Chemistry, Vol. 55, Issue 9
Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy
journal, February 2018
- Penfold, Thomas J.; Szlachetko, Jakub; Santomauro, Fabio G.
- Nature Communications, Vol. 9, Issue 1
Time-resolved X-ray spectroscopies of chemical systems: New perspectives
journal, May 2016
- Chergui, Majed
- Structural Dynamics, Vol. 3, Issue 3