ELECTRIC-FIELD MAPPING OF SOME ANIONS AND CATIONS OF ADENINE AND GUANINE

被引：13

作者：

MOHAN, CG ^{[1
]}

KUMAR, A ^{[1
]}

MISHRA, PC ^{[1
]}

机构：

[1] BANARAS HINDU UNIV,DEPT PHYS,VARANASI 221005,UTTAR PRADESH,INDIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1993年 / 48卷 / 04期

关键词：

D O I：

10.1002/qua.560480404

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electric-field maps of certain anions and cations of adenine and guanine have been studied. The results are compared with those of neutral adenine and guanine. In all cases, the geometries were fully optimized using the MNDO molecular orbital method and the fields were computed using Mulliken charges. Reactivities and hydrogen-bonding pattern predicted by electric fields, including those of cations, are in satisfactory agreement with experiment. (C) 1993 John Wiley & Sons, Inc.

引用

页码：233 / 238

页数：6

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