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

International Journal of Nano Dimension

مقاله 4، دوره 6، Issue 1، فروردین 2015، صفحه 19-22   

نوع مقاله: Reasearch Paper

شناسه دیجیتال (DOI): 10.7508/ijnd.2015.06.003

نویسندگان

R. Ahmadi^{* 1}؛ T. Boroushaki²؛ M. Ezzati²

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

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

چکیده

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**.

کلیدواژه‌ها

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