مشخصات پژوهش

عنوان	Kinetics and Mechanism of Hydroxylamine and Amine oxide ion reactions with Methyl iodide; Theoretical Approach
نوع پژوهش	مقاله ارائه شده کنفرانسی
کلیدواژه‌ها	ab initio,Monte-Carlo, SN2 reaction, Onsager model, QM/MM
چکیده	Understanding solvent effects is crucial for the correct interpretation of several phenomena that are very common in physics, chemistry and biology [1]. The theoretical studies of solvent effects have seen a great development in the recent years. The original ideas of Onsager and Kirkwood have been extended to modern self-consistent-reaction-field or continuum theories [2] that have been successful in the study of solvent effects for polar solutes. The ab initio molecular orbital calculations also is a important method in the study of solvent effects, for example solvent effects on rate of 1,3-dipolar cycloadditions of benzonitrile oxide and various dipolarophiles had been studied with ab initio calculations[3]. Monte Carlo simulation is another approach that has widely used to the study solvent effects. Ab initio molecular orbital calculations and Monte Carlo simulation ... together creates a methodology that its results are in good agreement with experiment. This methodology has been used to study of solvent effect on Menshutkin Reaction [4]. In this work we use the ab initio molecular orbital calculations and Monte Carlo simulation to study the solvent effect on the reaction of hydroxylamine and amineoxid ion with methyl iodide. These reactions are bimolecular nucleophilic ...
پژوهشگران	محمد حقگو (نفر سوم)، مهدی ایرانی (نفر دوم)، محمد رضا غلامی (نفر اول)