Theoretical studies on transimination of vitamin b6 analogues

Show simple item record Salvà Salvà, Antoni Donoso Pardo, Josefa Laurentina Frau Munar, Juan Muñoz Izquierdo, Francisco 2018-12-18T12:20:58Z
dc.description.abstract [eng] The transimination reaction of vitamin B6 analogs has been studied by semiempirical quantum mechanics calculations (PM3 Hamiltonian) on a model reactive system consisting of the Schiff base made from a pyridoxal-5'-phosphate (PLP) model compound, methylamine and two auxiliary water molecules. The mechanism of this reaction has been theoretically established through the description of the energy and the geometric parameters of the intermediates and transition-state structures in the gas phase and in water solution by means of the use of two different solvation models. The description of the reaction pathway for transimination through the structures that have resulted from the calculations supports the existence of a geminal diamine as the main intermediate. The reaction also involves the occurrence of internal hydrogen transfers and water-mediated hydrogen transfers as rate-limiting steps. This study highlights the key role of water molecules not only in the formation of selected hydrogen bonds but also as true reactives.
dc.format application/pdf
dc.relation.isformatof Versió preprint del document publicat a:
dc.relation.ispartof International Journal of Quantum Chemistry, 2002, vol. 89, p. 48-56
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Theoretical studies on transimination of vitamin b6 analogues
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion 2018-12-18T12:20:58Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords transiminación
dc.subject.keywords Vitamin b6
dc.subject.keywords transferencias de hidrógeno
dc.subject.keywords diamina geminal
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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