Theoretical investigation of para-substituted phenyl selenobenzoates

The structural and electronic properties of eight para- substituted phenyl selenobenzoates have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 of theory. The substituents include: C(O)OCH2CH3, C(O)CH3, F, Cl, CH3, OCH3 and N(CH3)2. The optimized structures, relative binding energies, atomic charges, position of HOMO and LUMO and the electrostatic potential of the molecules are obtained.