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,
تعداد صفحه
2
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).
سال انتشار
1398
عنوان كنفرانس
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
زبان مدرك
انگليسي
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
كشور
ايران
لينک به اين مدرک