Vibrational analysis of substituted phenols: Part II. Transferability of valence force constants

A zero-order normal coordinate analysis was made for the in-plane and out-of-plane vibrations of 2,6-dimethylphenol, 2,3-dimethylphenol, 3,5-dimethylphenol, 2,6-dichloro-4-nitrophenol, 2,4-dichloro-6-nitrophenol, 3-chloro-4-hydroxy-5-methoxybenzaldehyde, 3-bromo-4-hydroxy-5-methoxybenzaldehyde and 3...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2002-12, Vol.58 (14), p.3205-3221
Main Authors: Venkata Ramana Rao, P, Ramana Rao, G
Format: Article
Language:English
Subjects:
Dimethylphenols
Force constants
Fourier Analysis
Halogenohydroxymethoxybenzaldehydes
Halogens - chemistry
Infrared spectrometry
Nitrophenols
Nitrophenols - chemistry
Phenols - chemistry
Spectrophotometry, Infrared
Spectrum Analysis, Raman
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Summary:A zero-order normal coordinate analysis was made for the in-plane and out-of-plane vibrations of 2,6-dimethylphenol, 2,3-dimethylphenol, 3,5-dimethylphenol, 2,6-dichloro-4-nitrophenol, 2,4-dichloro-6-nitrophenol, 3-chloro-4-hydroxy-5-methoxybenzaldehyde, 3-bromo-4-hydroxy-5-methoxybenzaldehyde and 3-iodo-4-hydroxy-5-methoxybenzaldehyde and for the in-plane vibrations of 2-amino-4-nitrophenol by transferring the force constants obtained beforehand. The transferability of the force constants was demonstrated by the good agreement between the observed and calculated frequencies. On the basis of calculated potential energy distributions and eigenvectors, several assignments suggested by earlier workers have been revised.
ISSN:1386-1425
DOI:10.1016/S1386-1425(02)00102-6