Author : H. Ali, Jaafar.
Theoretical Study on Bromofulvene isomers ( 3-Bromofulvene , 4-Bromofulvene and 6-Bromofulvene) and their positive and negative radical ions . Part A
journal of kerbala university,
Volume 9, Issue 1, Pages 207-215
Gaussian 03 calculations have been done after complete optimization of geometry on bromofulvene isomers (3-Bromofulvene, 4-Bromofulvene and 6-Bromofulvene) and their positive (+1,+2) and negative (-1,-2) radical ions . It was found that only the radical anions of these isomers are stabilizing . Also, both charges, positive and negative, increase the dipole moment. Geometric parameters, ionization potential, orbital energies (Highest Occupied Molecular Orbital "HOMO'' and Lowest Unoccupied Molecular Orbital " LUMO "), electron densities of atoms are reported for all these isomers and their charged corresponding states.