Transition polarizability model of induced resonance Raman optical activity

0396232 - ÚOCHB 2014 RIV US eng J - Journal Article
Yamamoto, S. - Bouř, Petr
Transition polarizability model of induced resonance Raman optical activity.
Journal of Computational Chemistry. Roč. 34, č. 25 (2013), s. 2152-2158. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA MŠMT(CZ) LH11033
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : induced resonance Raman optical activity * europium complexes * density functional computations * light scattering
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.601, year: 2013

Induced resonance Raman optical activity (IRROA) proved to be a very sensitive method to detect molecular chirality. It is exhibited, for example, by complexes of lanthanides with chiral alcohols or ketones. So far, the phenomenon has not been understood at a quantitative level. To elucidate its mechanisms and to correctly relate the spectra to the structure, a transition polarizability model (TPM) is developed and applied to a camphor-europium complex. The model well reproduces the high ROA/Raman intensity ratio of the IRROA observed experimentally. The results additionally indicate a fundamental role of the nonchiral fod ligand in the Eu(fod)(3) compound for the chirality enhancement. The TPM model thus serves as a guidance for both experimental and theoretical studies to come.
Permanent Link: http://hdl.handle.net/11104/0224082