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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

  • Czech description

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

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

  • 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