Interaction Energies of Neurotransmitter with Cations-(Dopamine-Li+, Na+, K+): Density Functional Theory Calculations

The energy minima of systems made of dopamine molecule with lithium, sodium and potassium cations have been determined with the help of quantum chemical computations the B3LYP density functional theory level of computation and the standard 6-311++G(d,p) basis set. Different coordination sites for metal ions on several dopamine conformers were considered. Several structures close in energy and the most stable form corresponds to a bidentate complex in which the cation interacts with two oxygen atoms of hydroxyl group of dopamine and optimized structures indicate that Li+, Na+ and K+ prefer a bidentate coordination, bonding with both oxygen atoms of hydroxyl group of dopamine and formation of 5 membered ring.