Investigation of the Electronic Properties of Vitamin A: Focus on Milk Analysis

Abstract Structural, reactivity and spectroscopic properties of vitamin A in its retinoid forms are examined. Time-Dependent DFT approach is used to study the first three electronically excited states of retinol, retinyl ester, retinol acetate and retinal. Singlet-singlet type vertical electronic transitions are considered. Computational simulations are carried out in the gas phase and in solution, within the polarizable continuum model. Once vitamin A is a natural fluorophore in milk, our findings contribute to understand its behavior in different environments, either to differentiate types of milk or to assess the quality of dairy products.