Computational molecular characterization of the flavonoid rutin.
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 Rutin, as well as to predict the infrared (IR) and ultraviolet (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 this molecule as a means of validation of the used model chemistry.
Payán-Gómez
Sergio A
SA
Departamento de Simulación Computacional y Modelado Molecular, CIMAV, SC, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih, 31109, México. daniel.glossman@cimav.edu.mx.
Flores-Holguín
Norma
N
Pérez-Hernández
Antonino
A
Piñón-Miramontes
Manuel
M
Glossman-Mitnik
Daniel
D