The hydrolysis of a chlorambucil analogue. A DFT study

Pineda, F.P.; Ortega Castro, Joaquín; Alvarez Idaboy, J.R.; Frau Munar, Juan; Cabrera, B.M.; Ramíerez, J.C.; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco

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dc.contributor.author	Pineda, F.P.
dc.contributor.author	Ortega Castro, Joaquín
dc.contributor.author	Alvarez Idaboy, J.R.
dc.contributor.author	Frau Munar, Juan
dc.contributor.author	Cabrera, B.M.
dc.contributor.author	Ramíerez, J.C.
dc.contributor.author	Donoso Pardo, Josefa Laurentina
dc.contributor.author	Muñoz Izquierdo, Francisco
dc.date.accessioned	2018-10-26T13:05:37Z
dc.identifier.uri	http://hdl.handle.net/11201/148296
dc.description.abstract	[eng] We study by density functional theory the hydrolysis of a chlorambucil analogue. Three SN1 and one SN2 mechanisms have been compared. Results show that the most likely mechanism involves the formation of an aziridinium ion via a first-order reaction subject to an energy barrier of 24.8 kcal/mol. Additionally, a kinetic study, using the thermodynamic formulation of the Transition State Theory, has been carried out. Theoretical results coincide with experimental values obtained under similar conditions of pH, temperature and chloride concentration.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1021/jp111202p
dc.relation.ispartof	Journal of Physical Chemistry A, 2011, vol. 115, p. 2359-2366
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	The hydrolysis of a chlorambucil analogue. A DFT study
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-10-26T13:05:37Z
dc.date.embargoEndDate	info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo	2075-01-01
dc.subject.keywords	DFT calculations
dc.subject.keywords	kinetic calculations
dc.subject.keywords	Chlorambucil
dc.subject.keywords	Chemical Kinetics
dc.rights.accessRights	info:eu-repo/semantics/embargoedAccess
dc.identifier.doi	https://doi.org/10.1021/jp111202p