MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS IN THE ANALYSIS OF NON-HYDROGEN-BONDING NONCOVALENT INTERACTIONS

被引：5
|
作者：
MURRAY, JS [1 ]
PAULSEN, K [1 ]
POLITZER, P [1 ]
机构：
[1] UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70148
来源：
PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES | 1994年 / 106卷 / 02期
关键词：
ELECTROSTATIC POTENTIALS; NON-HYDROGEN-BONDING NONCOVALENT INTERACTIONS; MOLECULAR SURFACES;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Electrostatic potentials computed on molecular surfaces are used to analyse some noncovalent interactions that are not in the category of hydrogen bonding, e.g. ''halogen bonding''. The systems examined include halogenated methanes, substituted benzenes, s-tetrazine and 1,3-bisphenylurea. The data were obtained by ab initio SCF calculations.
引用
收藏
页码：267 / 275
页数：9
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