Electronic properties and chemical reactivity of biogenic amine neurotransmitters in gas and solution phase: A DFT study

To understand the bio-physiological effect and neurotoxicity of the oxidized species of the biogenic amine neurotransmitters(e.g. dopamine, epinephrine, norepinephrine, histamine and serotonin), we studied theoreti-cally the electronic properties and chemical reactivity of the neurotransmitters in gas and solution phase at the molecular level using density functional theory (DFT) and density functional reactivity theory (DFRT). The antioxidant capacity, relative stability of cationic and anionic species of the neurotransmitters, neurotransmitter -drug (or receptor) interactions, prediction of agonist and antagonist character of the neurotransmitters have been discussed with the help of vertical ionization potential (VIP), electron affinity (EA), non-adiabatic reduction potential (NRP), vertical detachment energy (VDE), spin density distributions (SDD), various chemical reactivity descriptors, electrostatic potential (ESP) surfaces and mapped electron density analysis. The information ob-tained from these studies will be useful in clinical neurochemistry, finding the origin of neurological disorders and designing suitable drugs for remedy.