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A density functional theory‐derived force field for 3‐ethylindole. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy
Author(s) -
Gallouj H.,
Lagant P.,
Vergoten G.
Publication year - 1998
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199805)29:5<343::aid-jrs237>3.0.co;2-6
Subject(s) - raman spectroscopy , chemistry , density functional theory , ab initio , resonance (particle physics) , raman scattering , molecular physics , force field (fiction) , molecular vibration , excited state , wavenumber , computational chemistry , atomic physics , physics , optics , quantum mechanics , organic chemistry
The vibrational wavenumbers of 3‐ethylindole were obtained from ab initio studies based on the density functional theory (DFT) approach. The assignments of the theoretical wavenumbers obtained after scaling of the internal force constants were compared with those of skatole and tryptophan. To check the derived ab initio force field validity, the resonance Raman intensities were obtained from the changes in bond orders occurring along the lowest lying π→π* electronic transitions (L b , L a and B a , B b ) using the A ‐term part of the scattering tensor. It is shown that the vibrational assignments are in accordance with calculated resonance Raman intensities and previous work on tryptophan. © 1998 John Wiley & Sons, Ltd.