Polarizability of Pyruvate Anion in Small Water Clusters

Abstract

Pyruvate anion is important in a broad array of physicochemical processes ranging from glucose homeostasis to atmospheric reactions. However, the electronic polarizability of the moiety has not been investigated extensively. We present theoretical results from electronic structure calculations on the static and dynamic polarizability of microhydrated pyruvate anions. These investigations were carried out with the CH3COCOO[Formula: see text]n H2O clusters ([Formula: see text]–9) to mimic microhydration conditions. These density functional theory calculations were carried out at the B3LYP/aug-cc-PVTZ level to uncover the optimal geometry of the anion water cluster. Sadlej basis set functions with the B3LYP functional were used to calculate the static and dynamic polarizabilities. Multiple simulated annealing simulations were carried out to discover additional low-lying minima. It is observed that the electronic polarizability varies linearly with the size of the hydrated cluster. Expressions that describe the relationship between the dynamic polarizability and the field frequency are provided for each cluster.