scholarly journals Pump–probe XAS investigation of the triplet state of an Ir photosensitizer with chromenopyridinone ligands

2018 ◽  
Vol 17 (7) ◽  
pp. 896-902 ◽  
Author(s):  
Grigory Smolentsev ◽  
Kaj M. van Vliet ◽  
Nicolo Azzaroli ◽  
Jeroen A. van Bokhoven ◽  
Albert M. Brouwer ◽  
...  
Keyword(s):  
Excited State ◽  
Dft Calculations ◽  
Triplet State ◽  
Absorption Spectroscopy ◽  
Triplet Excited State ◽  
Pump Probe ◽  
X Ray ◽  
X Ray Absorption

The triplet excited state of a new Ir-based photosensitizer with two chromenopyridinone and one bipyridine-based ligands has been studied by pump–probe X-ray absorption spectroscopy (XANES) coupled with DFT calculations.

scholarly journals NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy

2015 ◽  
Vol 112 (42) ◽  
pp. 12922-12927 ◽  
Author(s):  
Mahsa Silatani ◽  
Frederico A. Lima ◽  
Thomas J. Penfold ◽  
Jochen Rittmann ◽  
Marco E. Reinhard ◽  
...  
Keyword(s):  
Active Center ◽  
Absorption Spectroscopy ◽  
Spectroscopic Studies ◽  
Pump Probe ◽  
X Ray ◽  
The Difference ◽  
Direct Sensitivity ◽  
X Ray Absorption ◽  
Recombination Kinetics ◽  
532 Nm

Diatomic ligands in hemoproteins and the way they bind to the active center are central to the protein’s function. Using picosecond Fe K-edge X-ray absorption spectroscopy, we probe the NO-heme recombination kinetics with direct sensitivity to the Fe-NO binding after 532-nm photoexcitation of nitrosylmyoglobin (MbNO) in physiological solutions. The transients at 70 and 300 ps are identical, but they deviate from the difference between the static spectra of deoxymyoglobin and MbNO, showing the formation of an intermediate species. We propose the latter to be a six-coordinated domed species that is populated on a timescale of ∼200 ps by recombination with NO ligands. This work shows the feasibility of ultrafast pump–probe X-ray spectroscopic studies of proteins in physiological media, delivering insight into the electronic and geometric structure of the active center.

Triplet Excited State Distortions in a Pyrazolate Bridged Platinum Dimer Measured by X-ray Transient Absorption Spectroscopy

2010 ◽  
Vol 114 (48) ◽  
pp. 12780-12787 ◽  
Author(s):  
Jenny V. Lockard ◽  
Aaron A. Rachford ◽  
Grigory Smolentsev ◽  
Andrew B. Stickrath ◽  
Xianghuai Wang ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Transient Absorption ◽  
Transient Absorption Spectroscopy ◽  
Triplet Excited State ◽  
X Ray

Excited State Structural Dynamics Probed with Time-Resolved Sulfur K-edge X-ray Absorption Spectroscopy

2014 ◽  
Author(s):  
Matthew R. Ross ◽  
Benjamin E Van Kuiken ◽  
Matthew L. Strader ◽  
Hana Cho ◽  
Amy Cordones-Hahn ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Structural Dynamics ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Ligand K-edge X-ray Absorption Spectroscopy and DFT Calculations on [Fe3S4]0,+Clusters:  Delocalization, Redox, and Effect of the Protein Environment

2004 ◽  
Vol 126 (51) ◽  
pp. 16868-16878 ◽  
Author(s):  
Abhishek Dey ◽  
Thorsten Glaser ◽  
Jose J.-G. Moura ◽  
Richard H. Holm ◽  
Britt Hedman ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption ◽  
Protein Environment

scholarly journals Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy

2016 ◽  
Vol 138 (28) ◽  
pp. 8752-8764 ◽  
Author(s):  
Megan L. Shelby ◽  
Patrick J. Lestrange ◽  
Nicholas E. Jackson ◽  
Kristoffer Haldrup ◽  
Michael W. Mara ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

Atomic resolution mapping of the excited-state electronic structure ofCu2Owith time-resolved x-ray absorption spectroscopy

2009 ◽  
Vol 80 (12) ◽  
Author(s):  
P. W. Hillyard ◽  
S. V. N. T. Kuchibhatla ◽  
T. E. Glover ◽  
M. P. Hertlein ◽  
N. Huse ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Absorption Spectroscopy ◽  
Atomic Resolution ◽  
Time Resolved ◽  
X Ray ◽  
Resolution Mapping ◽  
X Ray Absorption

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

2016 ◽  
Vol 145 (14) ◽  
pp. 144307 ◽  
Author(s):  
Simon P. Neville ◽  
Vitali Averbukh ◽  
Marco Ruberti ◽  
Renjie Yun ◽  
Serguei Patchkovskii ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Structural Dynamics ◽  
X Ray ◽  
X Ray Absorption

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics

2016 ◽  
Vol 194 ◽  
pp. 117-145 ◽  
Author(s):  
Simon P. Neville ◽  
Vitali Averbukh ◽  
Serguei Patchkovskii ◽  
Marco Ruberti ◽  
Renjie Yun ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Excited State ◽  
Absorption Spectroscopy ◽  
Vacuum Ultraviolet ◽  
Chemical Shifts ◽  
Structural Evolution ◽  
Time Resolved ◽  
X Ray ◽  
Wavepacket Dynamics ◽  
X Ray Absorption

The excited state non-adiabatic dynamics of polyatomic molecules, leading to the coupling of structural and electronic dynamics, is a fundamentally important yet challenging problem for both experiment and theory. Ongoing developments in ultrafast extreme vacuum ultraviolet (XUV) and soft X-ray sources present new probes of coupled electronic-structural dynamics because of their novel and desirable characteristics. As one example, inner-shell spectroscopy offers localized, atom-specific probes of evolving electronic structure and bonding (via chemical shifts). In this work, we present the first on-the-fly ultrafast X-ray time-resolved absorption spectrum simulations of excited state wavepacket dynamics: photo-excited ethylene. This was achieved by coupling the ab initio multiple spawning (AIMS) method, employing on-the-fly dynamics simulations, with high-level algebraic diagrammatic construction (ADC) X-ray absorption cross-section calculations. Using the excited state dynamics of ethylene as a test case, we assessed the ability of X-ray absorption spectroscopy to project out the electronic character of complex wavepacket dynamics, and evaluated the sensitivity of the calculated spectra to large amplitude nuclear motion. In particular, we demonstrate the pronounced sensitivity of the pre-edge region of the X-ray absorption spectrum to the electronic and structural evolution of the excited-state wavepacket. We conclude that ultrafast time-resolved X-ray absorption spectroscopy may become a powerful tool in the interrogation of excited state non-adiabatic molecular dynamics.

Excited State Structural Dynamics Probed with Time-Resolved Sulfur K-Edge X-Ray Absorption Spectroscopy

2015 ◽  
pp. 403-406 ◽  
Author(s):  
Matthew Ross ◽  
Benjamin E. Van Kuiken ◽  
Mathew L. Strader ◽  
Amy Cordones-Hahn ◽  
Hana Cho ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Structural Dynamics ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption
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