The intersecting-state model: a link between molecular spectroscopy and chemical reactivity

被引：21

作者：

Arnaut, LG ^{[1
]}

Pais, AACC ^{[1
]}

Formosinho, SJ ^{[1
]}

机构：

[1] Univ Coimbra, Dept Quim, P-3049 Coimbra, Portugal

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2001年 / 563卷

关键词：

intersecting-state model; atom transfer; methyl transfer; proton transfer; electron transfer;

D O I：

10.1016/S0022-2860(00)00785-7

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：

The intersecting-state model is applied to calculate the energy barriers and rates of atom transfers, 5(N)2 reactions, proton transfers and electron transfers, including electron transfer at the metal-electrolyte interface. The calculated rates are usually within one order of magnitude of the experimental ones. These applications of the model reveal the main factors that influence the rates of these chemical reactions. The structural and electronic properties of reactants that are used in the calculations are the reaction energy, the hypervalency at the transition state, the bond lengths and for constants of the reactive bonds. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 17

页数：17

共 64 条

[1] ENERGY, ENTROPY AND REACTION COORDINATE - THERMODYNAMIC-LIKE RELATIONS IN CHEMICAL-KINETICS [J].