CORRELATION BETWEEN RING-PROTON AFFINITIES AND C1S BINDING-ENERGIES - APPLICATION TO MONOSUBSTITUTED BENZENES

被引：22

作者：

CATALAN, J

YANEZ, M

机构：

[1] Departamento de Química Física y Química Cuántica, Centro Coordinado CSIC-UAM, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, Cantoblanco

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 60卷 / 03期

关键词：

D O I：

10.1016/0009-2614(79)80621-1

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 calculations, using a STO-3G minimal basis set, on ring-protonation of monosubstituted benzene derivatives has shown that there is a linear correlation between the C1s binding energy and the proton affinity of each position. Therefore it is possible to estimate, in a very economic way, ring-proton affinities. © 1979.

引用

页码：499 / 501

页数：3

共 32 条

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