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Raman optical activity: Spectral simulation of the conformer dependent CCl stretching vibrations in 1‐chloro‐2‐methylbutane
Author(s) -
Prasad P. L.,
Nafie Laurence A.,
Burow Duane F.
Publication year - 1979
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/jrs.1250080508
Subject(s) - raman optical activity , raman spectroscopy , conformational isomerism , chemistry , molecular physics , vibration , normal coordinates , spectral line , dipole , molecule , atom (system on chip) , chirality (physics) , molecular vibration , analytical chemistry (journal) , computational chemistry , nuclear magnetic resonance , optics , physics , organic chemistry , quantum mechanics , computer science , nambu–jona lasinio model , embedded system , quark , chiral symmetry breaking
Abstract The atom dipole interaction model for Raman optical activity is utilized to evaluate certain chirality parameters for 1‐chloro‐2‐methylbutane. The necessary normal coordinates and the associated vibrational frequencies for the CCl stretching motion of all nine conformers of this molecule are evaluated. The Raman optical activity spectrum as well as the ordinary Raman spectrum pertaining to CCl stretching vibrations are simulated and compared with the corresponding experimental spectra. Favorable agreement between the calculated and experimental results is obtained except for the overall strength of the ROA spectra where the calculated results are more than an order of magnitude smaller.