06 آبان 1400

محمد عباسی

مرتبه علمی:
نشانی: دانشکده علوم و فناوری نانو و زیستی - گروه شیمی
تحصیلات: شیمی آلی
تلفن:
دانشکده: دانشکده علوم و فناوری نانو و زیستی

مشخصات پژوهش

عنوان Full MP2 study of solvent implicit and explicit effect on tautomers of Dithio-Biuret
نوع پژوهش مقالات در نشریات
کلیدواژه‌ها
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مجله PHYSICS AND CHEMISTRY OF LIQUIDS
شناسه DOI
پژوهشگران مرتضی کریم زاده (نفر اول) ، سعیده جاجرمی (نفر دوم) ، مهدی رضاپور (نفر سوم) ، محمد عباسی (نفر چهارم) ، خدابخش نیکنام (نفر پنجم)

چکیده

Dithio biuret conformers were optimised and frequency calculations were performed at MP2/6–311 G(d,p) level of theory. Classification of conformers was done to five different tautomers and the most stable conformer of each tautomer was selected. Tautomer 3 having trans conformation of amino and thiocarbonyl functional group was the most stable tautomer in the gas phase. Optimisation and frequency calculations were also done in four different solvents as follows: benzene, acetonitrile, DMSO and water. Stability of tautomers were compared in these solvents to explore effect of polarity on stabilisation of tautomers. Inter-conversion of selected tautomers was investigated both in the gas phase and in four different media. Results showed that when solvent is used as an implicit media, it has negligible effect on proton transfer. Water-explicit effect was also investigated and the results exhibited high dependency of proton transfer mechanism on water molecules when they participate in breaking and formation of bonds.