Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes.
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.
Payán-Gómez
Sergio A
SA
CIMAV, SC - Miguel de Cervantes 120 - Comp. Ind. Chihuahua, Chihuahua, Chih 31109, México.
Flores-Holguín
Norma
N
Pérez-Hernández
Antonino
A
Piñón-Miramontes
Manuel
M
Glossman-Mitnik
Daniel
D
D002236:Carbohydrate Conformation; D002614:Chelating Agents / Q000737:chemistry* / Q000378:metabolism; D056831:Coordination Complexes / Q000737:chemistry* / Q000378:metabolism; D005419:Flavonoids / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D010165:Palladium / Q000737:chemistry / Q000378:metabolism; D010984:Platinum / Q000737:chemistry / Q000378:metabolism; D011789:Quantum Theory; D012995:Solubility; D012997:Solvents; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D018508:Water Purification / Q000379:methods; D015032:Zinc / Q000737:chemistry / Q000378:metabolism; D047309:Flavones
D002614:Chelating Agents; D056831:Coordination Complexes; D005419:Flavonoids; D010165:Palladium; D010984:Platinum; D012997:Solvents; D015032:Zinc; C008548:morin; D047309:Flavones