MOLECULAR MECHANICS (MM3) - CALCULATIONS OF FURAN, VINYL ETHERS, AND RELATED-COMPOUNDS

被引：60
作者：
ALLINGER, NL
YAN, LQ
机构：
[1] Department of Chemistry, University of Georgia, Athens
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 25期
关键词：
D O I：
10.1021/ja00078a033
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structures, conformational energies, and heats of formation of 21 compounds and the vibrational spectra for four molecules (vinyl alcohol, methyl vinyl ether, furan, and p-dioxin) were studied, and parameters were developed for the MM3 force field to describe these compounds. The structures and energies are fit well, but the spectroscopic data are fit less well (average rms error of 86 cm-1 over four compounds).
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收藏
页码：11918 / 11925
页数：8
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