dc.contributor.author |
Garcías Llabrés, Rafael |
|
dc.contributor.author |
Coll Parets, Miquel |
|
dc.contributor.author |
Donoso Pardo, Josefa Laurentina |
|
dc.contributor.author |
Muñoz Izquierdo, Francisco |
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dc.date.accessioned |
2019-01-08T11:18:28Z |
|
dc.date.available |
2019-01-08T11:18:28Z |
|
dc.identifier.uri |
http://hdl.handle.net/11201/148727 |
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dc.description.abstract |
[eng] DFT calculations based on the hybrid functional B3LYP/6-31+G were used to study the alkaline hydrolysis of an aza-clavulanic acid, which results from the substitution of the carbon atom at position 6 in clavulanic acid by a nitrogen atom. The presence of the nitrogen atom endows the compound with special properties; in fact, once formed, the tetrahedral intermediate can evolve with cleavage of the N4<br>C7 or N6<br>C7 bond, which obviously leads to different reaction products. These differential bond cleavages may play a central role in the inactivation of beta-lactamases, so the compound may be a powerful inactivator of these enzymes. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1016/S0009-2614(03)00322-1 |
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dc.relation.ispartof |
Chemical Physics Letters, 2003, vol. 372, p. 275-281 |
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dc.subject.classification |
54 - Química |
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dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
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dc.title |
Theoretical study of the alkaline hydrolysis of an aza-beta-lactam derivative of clavulanic acid |
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dc.type |
info:eu-repo/semantics/article |
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dc.type |
info:eu-repo/semantics/acceptedVersion |
|
dc.date.updated |
2019-01-08T11:18:28Z |
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dc.rights.accessRights |
info:eu-repo/semantics/openAccess |
|
dc.identifier.doi |
https://doi.org/10.1016/S0009-2614(03)00322-1 |
|