Studies on electrochemical properties of tetrahydrocarbonthia-tetrathiafulvalenes and their three-dimensional quantitative structure-property relationship (3D-QSPR)

Three-dimensional quantitative structure-property relationship (3D-QSPR) an d comparative molecular field analysis(CoMFA) have been applied to elucidat ing the correlation of the structures of tetrahydrocarbonthia-tetrathiafulv alenes (TTF) and their electrochemical properties, Six new pi -donor TTF mo lecules are prepared and their electrochemical properties have also been in vestigated by cyclic voltammogram, CoMFA resulted in a quantitative descrip tion 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 TTF with satisfactory resu lts.