Computational molecular characterization of the flavonoid rutin

Chemistry Central Journal

Daniel Glossman-Mitnik³  Manuel Piñón-Miramontes²  Antonino Pérez-Hernández³  Norma Flores-Holguín³  Sergio A Payán-Gómez¹ 

[1]Facultad de Ingeniería, Universidad Autónoma de Chihuahua, Nuevo Campus Universitario, Chihuahua, Chih. 31125, México

[2]Junta Municipal de Aguas y Saneamiento de Chihuahua, Perif. Ortiz Mena y Av. Politécnico S/N, Colonia Quintas del Sol, Chihuahua, Chih. 31350, México

[3]Departamento de Simulación Computacional y Modelado Molecular, CIMAV, SC, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109, México

Others  :  788493
DOI  :  10.1186/1752-153X-4-12

 received in 2010-03-18, accepted in 2010-06-22,  发布年份 2010

【 摘 要 】

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.

【 授权许可】

   
2010 Glossman-Mitnik et al

【 图 表 】

Figure 1.

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