Theoretical study on monosubstituted fulvenes contain Cl ,S, P, and Si elements. Part A

Abstract

MINDO/3-FORCES calculations have been done after complete optimization of
geometry on X-monosubstituted fulvlene molecules , where X is Cl ,SH, PH2, and
SiH3 . It was found that all these substituents are stabilizing . Also, all the substituents,
in general, increase the dipole moment .Geometric parameters, heats of formation,
orbital energies, electron densities of atoms are reported for all of these molecules.
Keywords:-MINDO/3-FORCES version 6.00 1996 program , mono substituted
fulvenes with Cl, SH, PH2, and SiH3 substituents