Tautomerism in Phenytoin: A Theoretical Study in Gas Phase
Publish place: 26th Iranian Seminar on Organic Chemistry
Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ISOC26_191
تاریخ نمایه سازی: 2 شهریور 1398
Abstract:
Phenytoin (Pht) has anticonvulsive, antiepileptic, and antiarrhythmic effects in the human organism(see Fig. 1). Tautomerismcan affect the chemical and biological activities of Pht. Inthe present work, the tautomerism in Pht has been investigated. The geometries of compoundswere optimized at the B3LYP/6-31G (d,p) level of theory using the Gaussian 09 program [2].As can be seen in Table 1, Pht with two H atoms on the N atoms of hydantoin ring is morestable than other tautomers with respect to the relative energy values (ΔEg). The stabilitygreatly decreases when two H atoms are located on the O atoms, (Pht4). The steric effectsseem to be very effective in the stability of tautomers.
Authors
Hesam Sotoodeh
Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan and Baluchestan,Zahedan, Iran
Najmeh Mostafavi
Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan and Baluchestan,Zahedan, Iran
Ali Ebrahimi
Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan and Baluchestan,Zahedan, Iran