شماره ركورد كنفرانس :
4865
عنوان مقاله :
Protonation of Gabapentin, ab initio study
پديدآورندگان :
Tozihia M tozihi@znu.ac.ir University of Zanjan, , . Zarifiyana M. R mohammadreza.zarifian@gmail.com University of Zanjan,
كليدواژه :
Gabapentin , molecular structure , protonation , Proton affinity , Gas phase basicity. found to be lower than that in GABA1 by an amount 0.737 (kcal , mol).
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
In this work the protonation of gabapentin which is antiepileptic drug is investigated theoretically. At first the stable conformers of the molecule have been defined at the B3LYP method and 6-311++G(d,p) basis set. Then two more stable structure were selected to protonation process at the same level of theory. The proton affinity and gas phase basicity .obtained 230.333 and 221.825 kJ/mol at 298 K, respectively
