Computational molecular characterization of the flavonoid rutin

Flavonoids are phenolic substances characterized for a low molecular weight and they are abundant in plant tissues, apple being one of the most important (particularly its skin) [1,2]. In the human body they show a lot of biological properties as antioxidants, antiallergenic, antibacterial, antifungal, antiviral and anticarcinogenic agents. These characteristics confer to them pharmacological properties useful for the treatment of diseases that go from allergies, bacterial and viral infectious processes, to those of greater risk like the coronary diseases, cancer and HIV [3-5]. The mechanism by which flavonoids carry out their properties, mainly their antioxidant power, is either by inhibiting the formation or activity of reactive oxygen species, or by direct interaction with DNA, enzymes and membrane receptors.Theoretical investigations of the physical and chemical properties of flavonoids are very important in order to disclose the relationship between the structure, properties and performance, and to help in the design and synthesis of new derivatives with improved properties. We have experimentally found that some natural flavonoids have a strong ability for complexing metal ions, in particular, those related to heavy metals [6-8]. Thus, natural flavonoids could be useful in water treatment, cleaning and purification. The objective of this letter is to report the results of the calculation of the molecular structure and properties of the flavonoid Rutin using a recently developed density functional [9]. The 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 [10,11] are reported. The calculated values are compared with the available experimental data for this molecule as a means of validation of the used model chemistry. The spectra and the calculated values are important in