RESONANCE ENERGY CALCULATION - THE MM2ERW FORCE-FIELD

被引：214

作者：

ROTH, WR ^{[1
]}

ADAMCZAK, O ^{[1
]}

BREUCKMANN, R ^{[1
]}

LENNARTZ, HW ^{[1
]}

BOESE, R ^{[1
]}

机构：

[1] UNIV GESAMTHSCH ESSEN,INST ANORGAN CHEM,W-4300 ESSEN 1,GERMANY

来源：

CHEMISCHE BERICHTE | 1991年 / 124卷 / 11期

关键词：

CALCULATIONS; FORCE-FIELD; RESONANCE ENERGY; HEATS OF HYDROGENATION; HOMOAROMATICITY;

D O I：

10.1002/cber.19911241121

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The additivity of the thermochemical conjugation energy in acyclic systems allows one to extend force-field calculations to conjugated pi-systems without embarking on quantum-mechanical methods. The approach fails with cyclic delocalized systems, where resonance effects become important. Here the method provides the reference value needed to calculate resonance energies.

引用

页码：2499 / 2521

页数：23

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