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Updated: Jun 11, 2026
Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes
Sergio A Payán-Gómez1, Norma Flores-Holguín, Antonino Pérez-Hernández
1CIMAV, SC - Miguel de Cervantes 120 - Comp. Ind. Chihuahua, Chihuahua, Chih 31109, México.
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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