PM3 Of Theory Research Articles

Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique

Semiempirical calculations at the level of PM3 of theory were carried out to study the struc- tural and electronic properties of C 80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene- C80 cage in order to show the effect of such structural change on the electronic properties of the mol- ecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.

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.