SN2 and SN2′ reaction dynamics of cyclopropenyl chloride with halide ion — A direct ab initio molecular dynamics (MD) study

Author： Tachikawa Hiroto  

Publisher： NRC Research Press

ISSN： 1480-3291

Source： Canadian Journal of Chemistry, Vol.83, Iss.9, 2005-09, pp. : 1597-1605

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

An exploratory ab initio study of the SN2 reaction of 1,3,3-trimethyltriazene with halide ions

By Doucet Katherine G   Pye Cory C   Enright Thomas G  

Canadian Journal of Chemistry, Vol. 85, Iss. 11, 2007-11 ,pp. : 958-963

NRC Research Press

Access to resources Recommend Favorite

An ab initio molecular dynamics study on the dissociative recombination reaction of HD 2 O + + e

By Kayanuma Megumi  

Theoretical Chemistry Accounts, Vol. 120, Iss. 1-3, 2008-05 ,pp. : 191-198

Springer Publishing Company

Access to resources Recommend Favorite

Transition state dynamics and a QM/MM model for the Cl– + C2H5Cl SN2 reaction

By Sun Lipeng   Chang Eunkyung   Song Kihyung   Hase William L  

Canadian Journal of Chemistry, Vol. 82, Iss. 6, 2004-06 ,pp. : 891-899

NRC Research Press

Access to resources Recommend Favorite

Predicting ion rearrangement reactions — The energetics of the internal SN2 reaction in gas-phase proton-bound molecular pairs

By Grabowy Julie A.   Mayer Paul M  

Canadian Journal of Chemistry, Vol. 83, Iss. 11, 2005-11 ,pp. : 1864-1870

NRC Research Press

Access to resources Recommend Favorite