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Conformational studies of 2‐methylbutyronitrile and 3‐methyl‐1‐pentyne by vibrational spectroscopy and molecular mechanics
Author(s) -
Crowder G. A.,
Carlisle G. O.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120714
Subject(s) - conformational isomerism , molecular mechanics , chemistry , computational chemistry , spectroscopy , spectral line , molecule , molecular dynamics , physics , organic chemistry , quantum mechanics
Abstract Vibrational spectra were obtained for the structurally similar compounds 2‐methylbutyronitrile and 3‐methyl‐1‐pentyne, and vibrational assignments were made with the aid of normal coordinate calculations. Molecular mechanics calculations were also made, and each compound was shown to exist as a mixture of three conformers, with the most stable conformer being the one with the two methyl groups trans to each other. Results of the calculations are given.