MOLECULAR MECHANICS (MM3) - CALCULATIONS ON NITROGEN-CONTAINING AROMATIC HETEROCYCLES

被引：62

作者：

TAI, JC

YANG, LR

ALLINGER, NL

机构：

[1] UNIV MICHIGAN,DEPT NAT SCI,EVERGREEN RD,DEARBORN,MI 48128

[2] UNIV GEORGIA,DEPT CHEM,COMPUTAT CTR MOLEC STRUCT & DESIGN,ATHENS,GA 30602

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 25期

关键词：

D O I：

10.1021/ja00078a032

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The MM3 force field has been extended to cover aromatic heterocycles of the pyridine and pyrrole types. Structures (32 compounds), heats of formation (35 compounds), dipole moments (35 compounds), and vibrational spectra (11 compounds) have been examined, and the results are good for structure and fair for the other items.

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页码：11906 / 11917

页数：12

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