Prediction of planarity and reduction potential of derivatives of tetracyanoquinodimethane using ab initio molecular orbital theory

Abstract

Ab initio molecular orbital theory has been shown to account for the distortion from planarity of some derivatives of tetracyanoquinodimethane (TCNQ). The correlation between the reduction potential and the energy of the lowest unoccupied molecular orbital for a set of TCNQ derivatives was used to predict the reduction potential for some novel analogues of TCNQ.