Relationship Between Local Reactivity Indices and the Hammett Constant for Isatoic Anhydride and Its Derivatives

被引：7

作者：

Durand-Niconoff, Jose S. ^{[1
]}

Cruz-Kuri, Luis ^{[1
]}

Cruz-Sanchez, Jesus S. ^{[1
]}

Matus, Myrna H. ^{[2
]}

Ramos-Morales, Fernando R. ^{[2
]}

机构：

[1] Univ Veracruzana, Inst Ciencias Basicas, Xalapa 91190, Veracruz, Mexico

[2] Univ Veracruzana, Unidad Serv Apoyo Resoluc Analit, Xalapa 91190, Veracruz, Mexico

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 22期

关键词：

local reactivity indices; Fukui function; local softness; electrophilicity; nucleophilicity; electron withdrawing; electron donating; Hammett constant; DENSITY RELATIONSHIPS; EMPIRICAL ENERGY; BASICITY;

D O I：

10.1002/qua.24195

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：

Local reactivity is obtained for isatoic anhydride (ISA) (2H 3,1-benzoxazin-2,4(1H)-dione) and 20 of its derivatives, using reactivity indices such as: local softness, condensed Fukui function, relative electrophilicity index, and relative nucleophilicity index. The local reactivity results for ISA show the best sites for a nucleophilic attack and for an electrophilic attack. A linear model is proposed from statistical methods to describe the substituent effect for the relationship between gas phase reactivity indices with respect to the Hammett constant values. (C) 2012 Wiley Periodicals, Inc.

引用

页码：3570 / 3577

页数：8

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