-transparent.png){kind=logo}
Computational molecular characterization of the flavonoid rutin. 2010
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
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.
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.
| UI | MeSH Term | Description | Entries |
|---|
Related Publications
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
September 2015,
Chemico-biological interactions,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
December 2017,
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
June 2023,
Neurotoxicity research,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
November 2021,
Food chemistry,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
August 1950,
Journal of the American Medical Association,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
January 2013,
PloS one,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
January 2009,
Plant physiology and biochemistry : PPB,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
April 2014,
Biomedical and environmental sciences : BES,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
August 1961,
Analytical biochemistry,
Sergio A Payán-Gómez, and
Norma Flores-Holguín, and
Antonino Pérez-Hernández, and
Manuel Piñón-Miramontes, and
Daniel Glossman-Mitnik
January 2012,
PloS one,
