Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift

被引：0
|
作者：
M. Elango
R. Parthasarathi
G. Karthik Narayanan
A. Md. Sabeelullah
U. Sarkar
N. S. Venkatasubramaniyan
V. Subramanian
P. K. Chattaraj
机构：
[1] Central Leather Research Institute,Chemical Laboratory
[2] Ramakrishna Mission Vivekananda College,Department of Physics
[3] Indian Institute of Technology,Department of Chemistry
来源：
Journal of Chemical Sciences | 2005年 / 117卷
关键词：
Electrophilicity; Hammett constant; NICS (1); reactivity; QSAR;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Inter-relationships between the electrophilicity index (Ω), Hammett constant (óp@#@) and nucleusindependent chemical shift (NICS (1) — NICS value one ångstrom above the ring centre) have been investigated for a series of meta- and para-substituted benzoic acids. Good linear relationships between Hammett constant vs electrophilicity and Hammett constant vs NICS (1) values have been observed. However, the variation of NICS (1) against CO shows only a low correlation coefficient.
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页码：61 / 65
页数：4
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