Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study

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...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (45), p.11456-11463
Hauptverfasser:	Kvapilová, Hana, Hoskovcová, Irena, Kayanuma, Megumi, Daniel, Chantal, Záliš, Stanislav
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Atomic and molecular physics Band spectra Bands Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Chromium Density-functional theory Electron density Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Excitation spectra Mathematical analysis Molecular properties and interactions with photons Molecular spectra Physics Spectra Spectroscopy Ultraviolet spectra Visible spectra
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