Transition polarizability model of induced resonance Raman optical activity
Article first published online: 4 JUL 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 25, pages 2152–2158, 30 September 2013
How to Cite
How to cite this article: J. Comput. Chem. 2013, 34, 2152–2158. DOI: 10.1002/jcc.23370, .
- Issue published online: 19 AUG 2013
- Article first published online: 4 JUL 2013
- Manuscript Accepted: 17 JUN 2013
- Manuscript Revised: 7 JUN 2013
- Manuscript Received: 15 APR 2013
- Czech Science Foundation . Grant Number: P208/11/0105 and 13-03978S
- Academy of Sciences . Grant Number: M200551205
- Ministry of Education . Grant Number: LH11033
- induced resonance Raman optical activity;
- europium complexes;
- density functional computations;
- light scattering
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. © 2013 Wiley Periodicals, Inc.