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Bond polarizability calculations of the Raman optical activity of (R)‐(+)‐3‐Methylcyclohexanone
Author(s) -
Barron L. D.,
Clark B. P.
Publication year - 1982
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.1250130211
Subject(s) - polarizability , raman spectroscopy , raman optical activity , chemistry , range (aeronautics) , molecular physics , intensity (physics) , spectrum (functional analysis) , analytical chemistry (journal) , computational chemistry , nuclear magnetic resonance , atomic physics , optics , molecule , physics , materials science , organic chemistry , quantum mechanics , composite material
The bond polarizability theory of Raman optical activity is used to calculate the complete Raman optical activity spectrum of (R)‐(+)‐3‐methylcyclohexanone. The results are compared with the observed depolarized Raman circular intensity difference spectrum in the region 50‐1800 cm −1 . The predictions are better in the upper half of this range probably because at lower frequency the calculated normal coordinates are less reliable and the contributions from carbonyl deformations increase.