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

Abstract EN

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.