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3-Methyl-3-butenenitrile and 3-bromo-2-methyl-1-propene; normal coordinate calculations based on valence force fields

Authors
Journal
Spectrochimica Acta Part A Molecular Spectroscopy
0584-8539
Publisher
Elsevier
Publication Date
Volume
39
Issue
4
Identifiers
DOI: 10.1016/0584-8539(83)80006-3

Abstract

Abstract Normal coordinate calculations have been made for the actual conformers of the molecules CH 2C(CH 3)CH 2X, XCN, Br. A valence force field of 37(34) force constants reproduced the 33(30) fundamental frequencies for XCN(Br) to an average deviation of 14(11) cm −1. For 3-bromo-2-methyl-1-propene the calculation suggests a reassignment. According to this, the existing experimental data may be reinterpreted as 3-bromo-2-methyl-1-propene having 2 conformers, instead of 3 as suggested earlier.

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