ISSN: 1813-0410

Author : Ali, J.H.


MINDO/3-FORCES Study On Some Monosubstituted Triafulvalenes

J.H. Ali

journal of kerbala university, Volume 4, Issue 4, Pages 166-171

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