Anharmonicity Effects in IR Spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine=2,2 '-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00452682" target="_blank" >RIV/61388955:_____/15:00452682 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpca.5b07585" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.5b07585</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.5b07585" target="_blank" >10.1021/acs.jpca.5b07585</a>
Alternative languages
Result language
angličtina
Original language name
Anharmonicity Effects in IR Spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine=2,2 '-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States
Original language description
Infrared spectra of [Re(X)(CO)(3)(alpha-diimine)] (alpha-diimine = 2,2'-bipyridine, X = Cl, NCS, or pyridylimidazo [1,5-a]pyridine, X = Cl) in the ground and the lowest triplet electronic states were calculated by a global hybrid density functional goingbeyond the harmonic level by means of second-order vibrational perturbation theory (VPT2) and including bulk solvent effects by the polarizable continuum model (PCM). The full-dimensionality (FD) VPT2 is compared with the reduced-dimensionality (RD) model, where only selected vibrational modes are calculated anharmonically. The simulated difference IR spectra (excited state minus ground state) in the nu(CO) region closely match experimental time-resolved infrared (TRIR) spectra. Very good agreement wasalso obtained for ground-state spectra in the fingerprint region. In comparison with the harmonic simulated spectra, the calculated anharmonic frequencies are closer to experimental values and do not require scaling when the B3LYP functi
Czech name
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Czech description
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Classification
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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Result continuities
Project
<a href="/en/project/LD14129" target="_blank" >LD14129: Structure and dynamics of excited and redox states of photocatalytic complexes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
119
Issue of the periodical within the volume
40
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
10137-10146
UT code for WoS article
000362701800003
EID of the result in the Scopus database
2-s2.0-84943638021