Theoretical studies on Schiff base formation of vitamin b6 analogues

Show simple item record Salvá Salvá, A. Donoso Pardo, Josefa Laurentina Frau Munar, Juan Muñoz Izquierdo, Francisco 2018-11-19T08:47:24Z
dc.description.abstract [eng] A comprehensive study of Schiff base formation of vitamin b6 analogues in gas-phase and water solvation environment is carried out using semiempirical (PM3) quantum mechanics calculations. Vitamin b6 analogues for the gas-phase calculations include one auxiliary water molecule whilst water solvation has been taken into account by using two different models: continuum solvation model on the gas-phase optimized structures and supermolecular approach, in which a complete reoptimization of the gas-phase structures surrounded with explicit water molecules is performed. These calculations result in the description of the geometries of all the intermediates and transition structures along the reaction pathway, which can be divided in three parts: carbinolamine formation, dehydration and imine formation. The carbinolamine is the main intermediate and dehydration is the limiting step of the reaction, in accordance with experimental evidence. The details of the mechanism highlights the key role of internal hydrogen transfers and the of hydrogen bonds from water molecules of the solvation sphere for the occurrence of the reaction.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof Theochem-Journal of Molecular Structure, 2002, vol. 577, p. 229-238
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Theoretical studies on Schiff base formation of vitamin b6 analogues
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-11-19T08:47:24Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

Files in this item

This item appears in the following Collection(s)

Show simple item record

Search Repository

Advanced Search


My Account