Premium
Vibrational analysis of substituted anisoles. II –Transferability of valence force constants
Author(s) -
Lakshmaiah B.,
Ramana Rao G.
Publication year - 1989
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.1250200710
Subject(s) - transferability , force constant , chemistry , anisole , force field (fiction) , computational chemistry , eigenvalues and eigenvectors , valence (chemistry) , raman spectroscopy , vibration , potential energy , atomic physics , physics , quantum mechanics , mathematics , molecule , organic chemistry , statistics , logit , catalysis
Abstract A zero‐order vibrational analysis of the in‐plane vibrations is made for m ‐fluoro‐, o ‐chloro‐, p ‐chloro‐, o ‐bromo‐and p ‐bromo‐anisole, transferring the force constants from Part I. The observed and calculated frequencies agree with an average error of 13 cm −1 , demonstration the transferability of the force field obtained in Part I. On the basis of the calculated potential energy distributions and eigenvectors, several assignments suggested by earlier workers have been revised.