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

页码：173 / 177

页数：5

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