Improved charge transfer multiplet method to simulateM- andL-edge X-ray absorption spectra of metal-centered excited states

Charge transfer multiplet (CTM) theory is a computationally undemanding and highly mature method for simulating the soft X-ray spectra of first-row transition metal complexes. However, CTM theory has seldom been applied to the simulation of excited-state spectra. In this article, theCTM4XASsoftware package is extended to simulateM2,3- andL2,3-edge spectra for the excited states of first-row transition metals and also interpret CTM eigenfunctions in terms of Russell–Saunders term symbols. These new programs are used to reinterpret the recently reported excited-stateM2,3-edge difference spectra of photogenerated ferrocenium cations and to propose alternative assignments for the electronic state of these cations responsible for the spectroscopic features. These new programs were also used to model theL2,3-edge spectra of FeIIcompounds during nuclear relaxation following photoinduced spin crossover and to propose spectroscopic signatures for their vibrationally hot states.

Download Full-text

Monitoring Excited State Charge Transfer of Transition Metal Mixed-Valence Complexes with Femtosecond X-ray Absorption and Emission Spectroscopy

International Conference on Ultrafast Phenomena ◽

10.1364/up.2016.uth4a.2 ◽

2016 ◽

Cited By ~ 1

Author(s):

Zachary W. Fox ◽

Amy Cordones-Hahn ◽

Kasper S. Kjær ◽

James D. Gaynor ◽

Kiryong Hong ◽

...

Keyword(s):

Excited State ◽

Charge Transfer ◽

Transition Metal ◽

Emission Spectroscopy ◽

Mixed Valence ◽

Absorption And Emission ◽

X Ray ◽

X Ray Absorption ◽

Absorption And Emission Spectroscopy ◽

State Charge

Download Full-text

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

Chemical Science ◽

10.1039/c6sc03070j ◽

2017 ◽

Vol 8 (1) ◽

pp. 515-523 ◽

Cited By ~ 59

Author(s):

Wenkai Zhang ◽

Kasper S. Kjær ◽

Roberto Alonso-Mori ◽

Uwe Bergmann ◽

Matthieu Chollet ◽

...

Keyword(s):

Excited State ◽

Charge Transfer ◽

Free Electron ◽

Free Electron Laser ◽

Spin Crossover ◽

Coordination Complexes ◽

Ligand Substitution ◽

X Ray ◽

Laser Measurements ◽

Iron Coordination

Optical and X-ray free-electron laser measurements reveal ligand substitution in an Fe(ii)-centered complex extends its MLCT lifetime.

Download Full-text

Determining Excited-State Structures and Photophysical Properties in Phenylphosphine Rhenium(I) Diimine Biscarbonyl Complexes Using Time-Resolved Infrared and X-ray Absorption Spectroscopies

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c00146 ◽

2021 ◽

Author(s):

Yuushi Shimoda ◽

Kiyoshi Miyata ◽

Masataka Funaki ◽

Takumi Ehara ◽

Tatsuki Morimoto ◽

...

Keyword(s):

Excited State ◽

Photophysical Properties ◽

Time Resolved ◽

X Ray ◽

X Ray Absorption

Download Full-text

Charge-transfer induced ferromagnetism in nanostructured ZnO/Al powders: An x-ray absorption near edge structure study

Journal of Applied Physics ◽

10.1063/1.3677508 ◽

2012 ◽

Vol 111 (7) ◽

pp. 07C313 ◽

Cited By ~ 1

Author(s):

S. J. Chen ◽

J. S. Garitaonandia ◽

K. Suzuki

Keyword(s):

Charge Transfer ◽

Structure Study ◽

Edge Structure ◽

X Ray ◽

X Ray Absorption

Download Full-text

An investigation of the electronic structure of Cu2FeSn3−xTixS8 (0≤x≤3) thiospinel spin-crossover materials by X-ray absorption spectroscopy and electronic structure calculations

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2012.08.057 ◽

2013 ◽

Vol 197 ◽

pp. 532-542 ◽

Cited By ~ 1

Author(s):

John R. Hayes ◽

Andrew P. Grosvenor

Keyword(s):

Electronic Structure ◽

Absorption Spectroscopy ◽

Spin Crossover ◽

Electronic Structure Calculations ◽

X Ray ◽

X Ray Absorption ◽

Structure Calculations

Download Full-text

Simulating Picosecond Iron K-Edge X-ray Absorption Spectra by ab Initio Methods To Study Photoinduced Changes in the Electronic Structure of Fe(II) Spin Crossover Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp2056333 ◽

2011 ◽

Vol 115 (39) ◽

pp. 10749-10761 ◽

Cited By ~ 23

Author(s):

Benjamin E. Van Kuiken ◽

Munira Khalil

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Absorption Spectra ◽

Spin Crossover ◽

Ab Initio Methods ◽

X Ray ◽

Spin Crossover Complexes ◽

Photoinduced Changes ◽

X Ray Absorption

Download Full-text

Molecular and electronic structure in the metal-to-ligand charge-transfer excited states of d6 transition-metal complexes in solution

Journal of the American Chemical Society ◽

10.1021/ja00324a017 ◽

1984 ◽

Vol 106 (12) ◽

pp. 3492-3500 ◽

Cited By ~ 121

Author(s):

Jonathan V. Caspar ◽

T. David Westmoreland ◽

George H. Allen ◽

Paul G. Bradley ◽

Thomas J. Meyer ◽

...

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Transition Metal ◽

Metal Complexes ◽

Excited States ◽

Transition Metal Complexes ◽

Ligand Charge Transfer ◽

Molecular And Electronic Structure

Download Full-text

The charge transfer effect in Pd compounds (II): evidence from the L3 X-ray absorption near edge structure spectroscopy

Spectrochimica Acta Part B Atomic Spectroscopy ◽

10.1016/j.sab.2004.03.007 ◽

2004 ◽

Vol 59 (6) ◽

pp. 901-904 ◽

Cited By ~ 4

Author(s):

Zhenlin Liu ◽

Katsumi Handa ◽

Kazuki Kaibuchi ◽

Yoichi Tanaka ◽

Jun Kawai

Keyword(s):

Charge Transfer ◽

Transfer Effect ◽

Edge Structure ◽

X Ray ◽

X Ray Absorption

Download Full-text

Charge-Transfer Excited States of Transition Metal Complexes

Electron Transfer in Chemistry ◽

10.1002/9783527618248.ch7 ◽

2008 ◽

pp. 238-270 ◽

Cited By ~ 8

Author(s):

John F. Endicott

Keyword(s):

Charge Transfer ◽

Transition Metal ◽

Metal Complexes ◽

Excited States ◽

Transition Metal Complexes

Download Full-text

A hybridized local and charge transfer excited state for solution-processed non-doped green electroluminescence based on oligo(p-phenyleneethynylene)

Journal of Materials Chemistry C ◽

10.1039/d0tc01266a ◽

2020 ◽

Vol 8 (24) ◽

pp. 8047-8060

Author(s):

Hakan Usta ◽

Dilek Alimli ◽

Resul Ozdemir ◽

Emine Tekin ◽

Fahri Alkan ◽

...

Keyword(s):

Excited State ◽

Charge Transfer ◽

Excited States ◽

Solution Processed

A novel oligo(p-phenyleneethynylene)-based hot-exciton molecule with hybridized local and charge transfer (HLCT) excited states was developed to yield high radiative exciton yields in OLEDs.

Download Full-text