THE DEGENERATE ELECTRON EXCHANGE BETWEEN N,N-DIMETHYLANILINES AND THEIR RADICAL CATIONS .2. AM1 CALCULATIONS OF RATE CONSTANTS

被引：21

作者：

GOEZ, M

机构：

[1] Institut für Physikalische und Theoretische Chemie, Technische Universitât Braunschweig, D-3300 Braunschweig

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE NEUE FOLGE | 1990年 / 169卷

关键词：

D O I：

10.1524/zpch.1990.169.Part_2.133

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：

With the Marcus theory of electron transfer reactions, rate constants for the degenerate electron exchange between several para-substituted N,-N-dimethylanilines and their corresponding radical cations in acetonitrile-d3 have been calculated solely from molecular data obtained by AM1 computations. A multisphere model was used for the determination of outer sphere reorganization energies. A comparison with the experimental values from time resolved measurements of chemically induced dynamic nuclear polarization ("flash CIDNP") shows that satisfactory estimates of the rate constants can be obtained by this procedure.

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页码：133 / 145

页数：13

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