MINDO/3-FORCES Study On Some Monosubstituted Triafulvalenes


MINDO/3-FORCES calculations have been done after complete optimization of geometry on X-monosubstituted triafulvalene molecules , where X is CN, OH , NO2, NH2, CH3, and cyclopropyl. It was found all these substituents are stabilizing . Also, all the substituents increase the dipole moment .Geometric parameters, heats of formation, orbital energies and the electron densities are reported