THE ORIGIN OF THE DIFFERENCE IN THE BARRIERS TO INVERSION IN ANILINE AND N-METHYLANILINE

被引：8
|
作者：
CERVELLATI, R [1 ]
DEGLI ESPOSTI, A [1 ]
LISTER, DG [1 ]
PALMIERI, P [1 ]
机构：
[1] IST CHIM FIS & SPETTROSCOPIA, I-40136 BOLOGNA, ITALY
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1985年 / 23卷 / 3-4期
关键词：
D O I：
10.1016/0166-1280(85)80078-6
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：
Ab initio computations have been performed on aniline and N-methylaniline using standard STO-3G orbitals to analyze the inversion barrier and the degree of non planarity in the two molecules. Our analysis indicates that the lowering of thei barrier in N-methyl-aniline with respect to aniline is due to hyperconjugation.
引用
收藏
页码：173 / 177
页数：5
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