Ab initiomolecular dynamics investigations on the SN2 reactions of OH¯ with NH2F and NH2Cl

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 28 September 2011 Feng Yu, Lei Song, Xiaoguo Zhou The bimolecular nucleophilic substitution (SN2) reactions of hydroxide anion (OH¯) with fluoroamine (NH2F) and chloramine (NH2Cl) have been investigated withab initiomolecular dynamics simulations. For the SN2 reaction of OH¯ with NH2F, there are two main dynamic reaction pathways after passing the [HO···NH2···F]¯ barrier

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 28 September 2011 Feng Yu, Lei Song, Xiaoguo Zhou The bimolecular nucleophilic substitution (SN2) reactions of hydroxide anion (OH¯) with fluoroamine (NH2F) and chloramine (NH2Cl) have been investigated withab initiomolecular dynamics simulations. For the SN2 reaction of OH¯ with NH2F, there are two main dynamic reaction pathways after passing the [HO···NH2···F]¯ barrier

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Ab initiomolecular dynamics investigations on the SN2 reactions of OH¯ with NH2F and NH2Cl