Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

被引：15

作者：

Putz, Mihai V. ^{[1
]}

Chattaraj, Pratim K. ^{[2
,3
]}

机构：

[1] West Univ Timisoara, Lab Computat & Struct Phys Chem, Biol Cem Dept, Timisoara 300115, RO, Romania

[2] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

[3] Indian Inst Technol, Ctr Theoret Studies, Kharagpur 721302, W Bengal, India

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 18期

关键词：

conceptual DF; electrophilicity kernel; chemical hardness; chemical softness; linear response function; ATOMIC SCREENING CONSTANTS; LOCAL REACTIVITY INDEXES; CHEMICAL-REACTIVITY; MAXIMUM HARDNESS; ABSOLUTE ELECTRONEGATIVITY; ELECTRONIC RESPONSES; CHLORINATED BENZENES; BIOLOGICAL-ACTIVITY; COMPLETE SERIES; SCF FUNCTIONS;

D O I：

10.1002/qua.24473

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：

In the context of long-range density functional theory of softness kernel, the concepts of local and kernel electrophilicity are developed to obtain the local to global hierarchical criteria such as bilocal symmetry, asymptotic behavior, and integral local to global relationships. Further development into potential-density dependence is also provided while considering the local plus nonlocal specification of softness kernel and the associated atomic scales for the derived kernel; local and global electrophilicity are provided whose reliability is judged through the periodical features along the periodic table especially for the alkali metal atoms and the halogen atoms. (c) 2013 Wiley Periodicals, Inc.

引用

页码：2163 / 2171

页数：9

共 74 条

[1] DEFINITIVE RELATIONSHIPS AMONG CHEMICAL-STRUCTURE, CARCINOGENICITY AND MUTAGENICITY FOR 301 CHEMICALS TESTED BY THE UNITED-STATES NTP [J].