In:
Collection of Czechoslovak Chemical Communications, Institute of Organic Chemistry & Biochemistry, Vol. 51, No. 12 ( 1986), p. 2656-2664
Abstract:
A general quadratic force field has been calculated for the out-of-plane vibrations of pyrazine by the MINDO/3 method. The first derivatives of the energy were computed analytically and the second derivatives of energy numerically. The force constants so obtained have been refined to fit the observed frequencies of - h 4 , - d 4 and cis -pyrazine- d 2 . The calculations proved our assignment suggested previously, though the disagreement between theory and experiment for the A u vibrations of pyrazine needs additional experimental and theoretical data for clarification.
Type of Medium:
Online Resource
ISSN:
0010-0765
,
1212-6950
DOI:
10.1135/cccc19862656
Language:
English
Publisher:
Institute of Organic Chemistry & Biochemistry
Publication Date:
1986
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