CONFORMERS OF TRANS-N-METHYLACETAMIDE - ABINITIO STUDY OF GEOMETRIES AND VIBRATIONAL-SPECTRA

被引:55
|
作者
MIRKIN, NG
KRIMM, S
机构
[1] UNIV MICHIGAN,DIV BIOPHYS RES,ANN ARBOR,MI 48109
[2] UNIV MICHIGAN,DEPT PHYS,ANN ARBOR,MI 48109
关键词
D O I
10.1016/0022-2860(91)87133-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Energies and geometries have been obtained, at the 4-31G* level, for the four stable conformers of trans-N-methylacetamide that result from conformational isomerism of the CH3 groups. Ab initio force fields were obtained for these four structures, and the force constants were scaled to experimental matrix-isolated frequencies. The results show that the conformers should be spectroscopically distinguishable, and in fact the observed bands can be satisfactorily assigned on this basis without invoking a non-planar amide group. Conformational isomerism may also be partly responsible for the unusual breadth of the amide V band.
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页码:143 / 160
页数:18
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