Local molecular properties and their use in predicting reactivity

被引：94

作者：

Ehresmann, B ^{[1
]}

Martin, B ^{[1
]}

Horn, AHC ^{[1
]}

Clark, T ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2003年 / 9卷 / 05期

关键词：

surface properties; AM1; local ionization energy; local electron affinity; local hardness;

D O I：

10.1007/s00894-003-0153-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Expressions for the local electron affinity, electronegativity and hardness are derived in analogy to the local ionization energy introduced by Sjoberg, Murray and Politzer. The local polarizability is also defined based on an additive atomic orbital polarizability model that uses Rivail's variational technique. The characteristics of these local properties at molecular surfaces and their relevance to electrophilic aromatic substitution, to S(N)2 reactivity and to the nucleophilicity of enolate ions are discussed.

引用

页码：342 / 347

页数：6

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