Study of the structural and electronic properties of the 1-phenyl-3,3-pentamethylenetriazenes

The structural and electronic properties of the 1-phenyl-3,3-pentamethylenetriazenes substituted at the para position of phenyl ring have been investigated theoretically by performing semi-empirical molecular orbital theory. The structures of molecules are optimized at the level of MNDO and PM3 of theory. The electronic properties and relative energies of the molecules are obtained.