The electron localization function signature of the amide bond exhibits nitrogen lone pair character

被引：33
|
作者：
Chesnut, DB [1 ]
机构：
[1] Duke Univ, Paul M Gross Chem Lab, Durham, NC 27708 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 32期
关键词：
D O I：
10.1021/jp000998k
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：
An electron localization function (ELF) study of the amide bond at the: B3LYP/6-31+G(d,p)//MP2(FC)/6-31+G(d,p) level shows that the ELF isosurfaces near nitrogen resemble those found in planar ammonia where the lone pair is of necessity localized on the nitrogen atom. This suggests that in the planar form the neutral resonance structure is of considerable importance and gives rise to a characteristic ELF signature for nitrogen in the amide bond and similar settings where the nitrogen lone pair contributes to the bonding.
引用
收藏
页码：7635 / 7638
页数：4
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