Atomic Fukui indices and orbital hardnesses of adenine, thymine, uracil, guanine and cytosine from density functional computations

被引：19

作者：

Mineva, T. ^{[2
]}

Russo, N. ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim, I-87036 Arcavacata Di Rende, CS, Italy

[2] Inst Charles Gerhardt Montpellier, CNRS, ENSCM,UM2,UM1, UMR 5253, F-34296 Montpellier 5, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 943卷 / 1-3期

关键词：

Reactivity indices; Nucleic acid bases; Density functional theory; ACID BASE-PAIRS; REACTIVITY INDEXES; ELECTRONIC RESPONSES; LOCAL HARDNESS; ELECTRONEGATIVITY; ENERGY; HYDROGEN; SITES; ISOMERIZATION; DESCRIPTORS;

D O I：

10.1016/j.theochem.2009.10.023

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 indices have been computed for cytosine, thymine, uracil, guanine and adenine free nucleic acid bases by using the orbitally resolved hardness tensor (ORHT) and the atomically resolved hardness tensor (ARHT) approaches. Results show that these indices account for some significant physical chemistry properties of these systems. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：71 / 76

页数：6

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