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Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study
- 1.0399710 - ÚFCH JH 2014 RIV US eng J - Journal Article
Kvapilová, Hana - Hoskovcová, Irena - Kayanuma, M. - Daniel, CH. - Záliš, Stanislav
Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study.
Journal of Physical Chemistry A. Roč. 117, č. 45 (2013), s. 11456-11463. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LD11086
Institutional support: RVO:61388955
Keywords : METAL CARBENE COMPLEXES * FLASH-PHOTOLYSIS * BASIS-SETS
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.775, year: 2013
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.
Permanent Link: http://hdl.handle.net/11104/0226947
Number of the records: 1