Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)3(bpy)] Interpreted by DFT and TDDFT Calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00392935" target="_blank" >RIV/61388955:_____/13:00392935 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ic3025843" target="_blank" >http://dx.doi.org/10.1021/ic3025843</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ic3025843" target="_blank" >10.1021/ic3025843</a>

Result language
angličtina
Original language name
Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)3(bpy)] Interpreted by DFT and TDDFT Calculations
Original language description
X-ray absorption spectra of fac-[ReBr(CO)3(bpy)] near the Re L3- and Br K-edges were measured in a steady-state mode as well as timeresolved at 630 ps after 355 nm laser pulse excitation. Relativistic spinorbit time-dependent density functional theory (TD-DFT) calculations account well for the shape of the near-edge absorption (the "white line") of the ground-state Re spectrum, assigning the lowest-lying transitions as core-toligand metal-to-ligand charge transfer from Re 2p3/2 into predominantly ?*(bpy) molecular orbitals (MOs) containing small 5d contributions, followed in energy by transitions into ?* Re(CO)3 and delocalized ?*/?* MOs. Transitions gain their intensities from Re 5d and 6s participation in the target orbitals. The 5d character is distributed over many unoccupied MOs; the 5d contribution to any single empty MO does not exceed 29%. The Br K-edge spectrum is dominated by the ionization edge and multiple scattering features, the pre-edge electronic transitions being very
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/LD11086" target="_blank" >LD11086: Quantum chemical interpretation and prediction of spectral characteristics of heavy transition metal complexes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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