Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study

Show simple item record Adrover Estelrich, Miguel Frau Munar, Juan Caldés Melis, Catalina Vilanova Canet, Bartolomé Donoso Pardo, Josefa Laurentina Muñoz Izquierdo, Francisco 2018-10-30T13:19:12Z
dc.description.abstract [eng] PCM-TD-DFT computations were used to examine the electronic transitions exhibited by the molecular species of 2-hydroxybenzylamine (2-BNZ). The theoretical results thus obtained were found to accurately fit their experimental counterparts and to afford the assignation of the different experimental electronic transitions to 2-BNZ tautomers present in the solution. Also, the HCTH functional was found to accurately reproduce electronic excitations in the cationic species and neutral tautomer, and the B3LYP functional to provide accurate predictions of the transitions for the anionic species and zwitterionic tautomer. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
dc.format application/pdf
dc.relation.isformatof Versió preprint del document publicat a:
dc.relation.ispartof International Journal of Quantum Chemistry, 2010, vol. 110, p. 2179-2191
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion 2018-10-30T13:19:13Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords Espectroscopía Ultraviolata-Visible
dc.subject.keywords físico-química
dc.subject.keywords Cálculos teóricos
dc.subject.keywords Chemical Kinetics
dc.subject.keywords Pyridoxamine (PM)
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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