Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00399710" target="_blank" >RIV/61388955:_____/13:00399710 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22310/13:43895531
Result on the web
<a href="http://dx.doi.org/10.1021/jp4074027" target="_blank" >http://dx.doi.org/10.1021/jp4074027</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp4074027" target="_blank" >10.1021/jp4074027</a>
Alternative languages
Result language
angličtina
Original language name
Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study
Original language description
The influence of the substitution on the carbene ligand in the series of Fischer-type Cr and W aminocarbene complexes was studied experimentally by UV?vis spectroscopy and theoretically by comparative ab initio SA-CASSCF/MS-CASPT2 and TD-DFT methods. Both calculations interpreted the experimental UV?vis spectra and their variations caused by substitution effects well. TD-DFT analysis of individual transitions using electron density redistributions indicated that the variation of the absorption spectra due to substitution is accompanied by a change in the character of the low-lying excited states participating in the visible bands. Correlated MS-CASPT2 calculations confirmed the TD-DFT assignments of the lowest-lying transitions in the visible region almost quantitatively.
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/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
Others
Publication year
2013
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
117
Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
11456-11463
UT code for WoS article
000327111400008
EID of the result in the Scopus database
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