Computational Study of Doping in Dopamine with Halogens to Increase Its Efficiency for Curing Disease

Abstract

In this research a comprehensive study of dopamine was conducted using theoretical first principle method due to its crucial importance as hormone for neurotransmitting process in the animal body. Many basis set and functional were used for the optimization of the compound to attain stability and find the suitable energy point for the overall calculations. Then the compound is doped with first three members of the halogens (flourine, chlorine and bromine) to analyse the effect of their presence in terms of change in their electronic properties such as bandgap, density of states and other spectroscopic parameters such as NMR and FT-IR