مشخصات پژوهش

عنوان	Theoretical study of kinetics and mechanism of reactions of Hydroxylamine and Amineoxide anion with Methyl Iodide in gas and aqueous phases
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	ab initio,Monte-Carlo, SN2 reaction, Onsager model, QM/MM
چکیده	The kinetics and mechanism of the reactions of hydroxylamine and aminoxide anion with methyl iodide were studied with ab initio calculations, Monte-Carlo and QM/MM simulations in gas and aqueous phases. Geometrical parameters and charge calculations show that these reactions proceed through the SN2 (bimolecular nucleophilic displacement) mechanism only. The solvent effects on these reactions were studied by inserting water molecules in reaction media, Onsager model, Monte-Carlo and QM/MM simulations. Activation parameters indicate the expected variation in activation energy and rate coefficient in aqueous phase in comparison to the gas phase. The shift of potential energy barrier through the reactants or products for the studied reactions in the gas phase is in the opposite direction in comparison to the aqueous phase.
پژوهشگران	محمد رضا غلامی (نفر سوم)، مهدی ایرانی (نفر دوم)، محمد حقگو (نفر اول)