STRUCTURAL STUDIES OF AROMATIC-AMINES AND THE DNA INTERCALATING COMPOUNDS META-AMSA AND ORTHO-AMSA - COMPARISON OF MNDO, AM1, AND PM3 TO EXPERIMENTAL AND ABINITIO RESULTS

被引：37

作者：

SMITH, DA

ULMER, CW

GILBERT, MJ

机构：

[1] Department of Chemistry, The University of Toledo, Toledo, Ohio

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1992年 / 13卷 / 05期

关键词：

D O I：

10.1002/jcc.540130514

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ability of the MNDO, AM1, and PM3 semiempirical methods to reproduce pyramidalization at the nitrogen in 15 aromatic amines has been examined and compared to experimental and other theoretical results. AM1 consistently gives the best agreement. We have therefore reexamined the DNA intercalating compounds m-AMSA and o-AMSA using AM1.

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页码：640 / 650

页数：11

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