Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes.

Journal of Molecular Modeling
Sergio A Payán-GómezDaniel Glossman-Mitnik

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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Citations

Jun 24, 2010·Chemistry Central Journal·Sergio A Payán-GómezDaniel Glossman-Mitnik
Sep 17, 2013·Medicinal Research Reviews·Stalin SelvarajUma Maheswari Krishnan
Sep 8, 2012·Food Chemistry·Zoran MarkovićDragan Amić
Aug 26, 2021·Journal of Medicinal Chemistry·Stalin Selvaraj, Uma Maheswari Krishnan

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