Chemical structural and thermodynamic study of anthocyanins family in viewpoint of electron transfer

Abstract

Today, most of the anthocyanins which have been discovered in nature derive from six anthocyanidin aglycones result of flavylium backbone with different glycosylations and acylations including Cyanidin, Pelargonidin, Peonidin, Delphinidin, Malvidin and Petunidin. In this work, it has been investigated the information available concerning the electronic structure, physicochemical properties and the biological activity of six anthocyanins including Cyanidin, Pelargonidin, Peonidin, Delphinidin, Malvidin and Petunidin with different amounts in nature associating in fruits and vegetables related to health promoting effects toward a perceptible understanding of their stability and color. The various anthocyanins absorb the light and are generators for produced colors of the red, blue and purple in vegetables and fruits. In the present work, Infrared quantum chemical of modeling method and the Monte Carlo simulation were employed to predict the activity of anthocyanins indicating stabilization of their color due to their electronic structure using theoretical methods. So, the spin density and partial charges have been accomplished by fitting the electrostatic potential to the fixed charge of O+17, O+17 , O+7, O+16 , O+7 and O+7 cations in Cyanidin, Pelargonidin, Peonidin, Delphinidin, Malvidin and Petunidin. Then, Monte Carlo simulation unravel the logic agreement results through calculation of the relation confidents in the electrophilic structures; R² petunidin = 0.9208, R2 malvidin= 0.9206, R² delphinicin= 0.8964, R² peonidin = 0.891, R² pelargonidin= 0.8496, and R² cyanidin= 0.8237. Anthocyanins adequately reproduce the vibrational spectra, pointing to this theoretical technique as a promising approach for predicting the spectroscopic properties of normal modes and atomic orbital of electron population.