Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes |
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| Authors: | Sergio A. Payán-Gómez Norma Flores-Holguín Antonino Pérez-Hernández Manuel Piñón-Miramontes Daniel Glossman-Mitnik |
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| Affiliation: | 1.CIMAV, SC - Miguel de Cervantes 120 - Comp. Ind. Chihuahua,Chihuahua,México;2.Facultad de Ingeniería - UACh,Nuevo Campus Universitario,Chihuahua,México;3.Junta Municipal de Aguas y Saneamiento de Chihuahua,Perif. Ortiz Mena y Av. Politécnico S/N - Colonia Quintas del Sol – Chihuahua,México |
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| Abstract: | In this work, we make use of a model chemistry within density functional theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes, as well to predict their IR and UV-Vis spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, the HOMO and LUMO orbitals, and the chemical reactivity parameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for these molecules. |
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