Studies on Electrochemical Properties of Tetrahydrocarbonthia- tetrathiafulvalenes and Their Three-dimensional Quantitative Structure-property Relationship(3D-QSPR)

Abstract

Abstract: Three-dimensional quantitative structure-property relationship(3D-QSPR) and comparative molecular field analysis(CoMFA) have been applied to elucidating the correlation of the structures of tetrahydrocarbonthia-tetrathiafulvalenes(TTF) and their electrochemical properties. Six new π-donor TTFmolecules are prepared and their electrochemical properties have also been investigated by cyclic voltammogram. CoMFAresulted in a quantitative description of major steric and electrostatic field effects, and gave significant new insights to the factors governing electrochemical properties. The model was used to predict the half-wave potentials of TTFwith satisfactory results.

Key words: Tetrahydrocarbonthia-tetrathiafulvalenes, Three-dimensional quantitative structure-property relationship, Cyclic voltammetry

CLC Number:

O631

TrendMD:

LI Hua, TIAN Min, ZHANG Si-Chun, GAO Hong . Studies on Electrochemical Properties of Tetrahydrocarbonthia- tetrathiafulvalenes and Their Three-dimensional Quantitative Structure-property Relationship(3D-QSPR)[J]. Chem. J. Chinese Universities, 2001, 22(1): 95.

References

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