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the usage comparison of occupancy parameters, gap band energy, δnmax at xylometazoline medicine ratio its medical conveyer nano
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نویسنده
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ahmadi r. ,boroushaki t. ,ezzati m.
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منبع
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international journal of nano dimension - 2015 - دوره : 6 - شماره : 1 - صفحه:19 -22
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چکیده
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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**.
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کلیدواژه
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xylometazoline; fullerene; conveyer nano; δnmax; density functional theory (dft).
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آدرس
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islamic azad university, shahre-rey branch, department of chemistry, ایران, islamic azad university, shahre-rey branch, ایران, islamic azad university, shahre-rey branch, ایران
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Authors
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