Document Type: Reasearch Paper
Department of Chemistry, Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.
Student of master, Islamic Azad University, Shahre-Rey, Tehran, Iran.
For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, gap of energy, and ΔNmax were calculated by support of these energies. All calculations were implemented in gaseous phase by using of (DFT) method and basis series 6-31G**.