Design of Nanocatalysts Gabapentin structure and calculation its properties by quantum mechanic

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 3–21G* , 6–31G*,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

کلیدواژه ها:

GABAPENTIN ، DFT ، Natural Bond Orbital (NBO) ، NMR