2021
DOI: 10.48550/arxiv.2111.05244
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Solvent Effects on the Menshutkin Reaction

Abstract: The Menshutkin reaction is a methyl transfer reaction relevant in fields ranging from biochemistry to chemical synthesis. In the present work, energetics and solvent distributions for NH 3 +MeCl and Pyr+MeBr reactions were investigated in the gas-phase, in water, methanol, acetonitrile, benzene, and in cyclohexane by means of reactive molecular dynamics simulations. For polar solvents (water, methanol, and acetonitrile) and benzene, strong to moderate catalytic effect for both reactions is found whereas apolar… Show more

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“…For one of the systems, Pyr+MeBr experimentally determined barrier heights for acetonitrile and hexane as the solvent were 22.5 kcal/mol and 27.6 kcal/mol which compare with 23.2 kcal/mol and 28.1 kcal/mol from MS-ARMD simulations. 195…”
Section: Reactions In Solutionmentioning
confidence: 99%
“…For one of the systems, Pyr+MeBr experimentally determined barrier heights for acetonitrile and hexane as the solvent were 22.5 kcal/mol and 27.6 kcal/mol which compare with 23.2 kcal/mol and 28.1 kcal/mol from MS-ARMD simulations. 195…”
Section: Reactions In Solutionmentioning
confidence: 99%