MINDO-3 STUDY OF NITROBENZENE

被引：16

作者：

DAVIS, LP

GUIDRY, RM

机构：

[1] Frank J. Seiler Research Laboratory, U.S. Air Force Academy, Colorado

来源：

AUSTRALIAN JOURNAL OF CHEMISTRY | 1979年 / 32卷 / 06期

关键词：

D O I：

10.1071/CH9791369

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The MINDO/3 method developed by Dewar and coworkers has been used to make molecular orbital calculations on a number of conformations of nitrobenzene. Results indicate that, although the nitro group geometry is well reproduced, the MINDO/3 method fails to correctly predict the planar form of nitrobenzene in the gas phase. The effects of ring asymmetry on the molecular orbital energies are also discussed. © 1979, CSIRO. All rights reserved.

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页码：1369 / 1374

页数：6

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