2003 Alfred Bader Award Lecture - Predicting the rates of chemical reactions

被引：13

作者：

Guthrie, JP ^{[1
]}

机构：

[1] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2005年 / 83卷 / 01期

关键词：

rate; equilibrium; thermodynamics; kinetics; no barrier theory; computational chemistry; chemical reactivity;

D O I：

10.1139/V04-172

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The dream of being able to predict the rate of a chemical reaction corresponding to a detailed mechanism is now almost within our grasp. No barrier theory (NBT), which makes the calculations relatively facile, is described, as are various applications of the approach to date. Illustrations are given of the use of NBT not just as a quantitative tool for predicting rates, but as a qualitative tool for thinking about which of a pair of reactions will have the higher intrinsic barrier, and thus be slower for similar thermodynamic driving force.

引用

页码：1 / 8

页数：8

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