The usage comparison of occupancy parameters, gap band energy, ΔNmax at Xylometazoline medicine ratio its medical conveyer nano

Document Type : Reasearch Paper

Authors

• R. Ahmadi ¹
• T. Boroushaki ²
• M. Ezzati ²

¹ Department of Chemistry, Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.

² Student of master, Islamic Azad University, Shahre-Rey, Tehran, Iran.

10.7508/ijnd.2015.06.003

Abstract

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**.

Keywords

• Xylometazoline
• Fullerene
• Conveyer nano
• ΔNmax
• Density Functional Theory (DFT)

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