Ab initio molecular dynamics investigations on the SN2 reactions of OH- with NH2F and NH2Cl

Computational and Theoretical Chemistry

Volumn 977, Issue 1-3, 2011, Pages 86-91

  Yu, Feng ^a,b   Song, Lei ^a   Zhou, Xiaoguo ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b XI'AN TECHNOLOGICAL UNIVERSITY   (China)

Author keywords

Ab initio molecular dynamics; Bimolecular nucleophilic substitution (SN2) reaction; Chloramine (NH2Cl); Fluoroamine (NH2F); Hydroxide anion (OH )

Indexed keywords

EID: 84555218560     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.09.009     Document Type: Article

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