Abstract
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.
Highlights
Flavonoids are phenolic substances characterized for a low molecular weight and they are abundant in plant tissues, apple being one of the most important [1,2]
S,5S,6R)-3,4,5-trihydroxy-6([(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2yl]oxymethyl) oxan-2 yl]oxy-4H-chromen-4-one calculated with the M05-2X/3-21G(d) model chemistry are presented in Figure 1 through a representation of the molecular structure showing the atomic labeling and numbering as well as the interatomic bond lengths and several selected angles
It can be concluded that for the particular case of the rutin molecule, the M05-2X/6-31+G(d,p) model chemistry is able to predict the Conceptual Density Functional Theory (DFT) reactivity indices calculated through HOMO and LUMO energies as well as from the I and A obtained through energy differences with qualitative similar good accuracy
Summary
Flavonoids are phenolic substances characterized for a low molecular weight and they are abundant in plant tissues, apple being one of the most important ( its skin) [1,2]. It has been found that this basis set has a remarkable ability to predict the molecular structure and properties of large systems when coupled withe B3LYP density functional [12], and the same has been our own experience when the. The HOMO and LUMO molecular orbitals were visualized with the ChemCraft 1.6 [23] program, while the condensed Fukui functions were calculated with the aid of the AOMix software [24]. The ultraviolet spectrum (UV-Vis) of the rutin molecule was calculated with TDDFT using the M05-2X/631+G(d,p) model chemistry. As the HOMO-LUMO transition takes place in the ultraviolet region, close to but out of the visible zone, it can be predicted that this molecule will be colorless or slightly colored
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