Theoretical Investigation and Substituent Effect on Mulliken Charge for compounds Z- [α- (p- substituted phenyl) β- (5- substituted 2- thienyl) acrylonitrile]

Abstract

Abstract
The structural and electronic properties of Z-[α-(p-substituted phenyl) β-(5-substituted
2-thienyl) acrylonitrile] of general formula Y-C2H2S-CH=C(CN)C6H4X (where X=Me,
OMe, H, Cl, NO2, Y=H, Me, Br) have been investigated theoretically by using semi –
empirical molecular orbital method at the level of PM3 theory. The optimized structures
relative binding energies, Mulliken charge, position of HOMO and LOMO, electronic
energy and total energy were estimated.
Subsituent effect on Mulliken charge for CP, Cα, Co, Cβ, C2, and C5 have been done
using dual substituent paramder DSP, Reynolds's model. It was found that these atoms
gave a good correlation with Reynold's model in three series.