Ab initio study of the alkaline hydrolysis of a thio-betalactam structure

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dc.contributor.author Coll Parets, Miquel
dc.contributor.author Frau Munar, Juan
dc.contributor.author Vilanova Canet, Bartolomé
dc.contributor.author Donoso Pardo, Josefa Laurentina
dc.contributor.author Muñoz Izquierdo, Francisco
dc.date.accessioned 2018-11-02T09:07:53Z
dc.identifier.uri http://hdl.handle.net/11201/148359
dc.description.abstract [eng] The alkaline hydrolysis of a thio-b-lactam in the gas phase was examined in the light of RHF and DFT ab initio calculations. The solvent effect was considered via IPCM computations. The tetrahedral intermediate for the thio-beta-lactam studied is unstable, so the compound evolves directly to the corresponding thio-azethidin-2-one open ring with cleavage of the C<br>S bond. The end-products obtained bear a carbamate group, which suggests that the thio-b-lactam might be an effective inhibitor for beta-lactamases
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/S0009-2614(00)00796-X
dc.relation.ispartof Chemical Physics Letters, 2000, vol. 326, p. 304-310
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Ab initio study of the alkaline hydrolysis of a thio-betalactam structure
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-11-02T09:07:53Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/S0009-2614(00)00796-X

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