سال انتشار: ۱۳۹۱

محل انتشار: اولین همایش ملی کاربرد نانوتکنولوژی در صنایع نفت و پتروشیمی

تعداد صفحات: ۲۶

نویسنده(ها):

M. Noei – Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran,
F sohrabi – Department of chemistry , Omidieh Branch, Islamic Azad Univercity, khozestan Iran

چکیده:

Gabapentin was originally produced to treat epilepsy, but now for different uses, including pain, especially pain of neural origin is used. And also is used to prevent migraine headaches and reduce neuropathic pain.The quantum chemical calculations have performed using Gaussian 03 suite of programs The Gabapentin structures have fully optimized at B3LYP and BLYP levels with 3–۲۱G* , 6–۳۱G*,6-31G basis sets and theoretically solvent effects on the structures were investigated. Then we studied electronic structures of the compounds using analysis and calculated NMR parameters, Frequency analysis was also calculated at the B3LYP/3-21G* levels in the different solvents