Design of methyldopa structure and calculation of itsproperties by quantum mechanic

Methyldopa(MTD), α-methyl-3,4-methyl-dihydroxyphenylalanine, is anantihypertensive agent. The structure was optimized at the DFT and MP2 levels of theory. Weperformed nonempirical quantum mechanical calculations at the BLYP and B3LYP/3-21G , 6-31G, and 6-31G levels of theory in the gas phase and differentsolvents(water,ethanol,methanol) at temperature of 298.15 K. Finally, we employed the densityfunctional theory (DFT) to calculate nuclear magnetic resonance spectra and infrared spectra.

Keywords:

Density functional theory (DFT) , Methyldopa (MTD) , Quantum mechanical