DFT, Structure Activity Relationship, Fukui, Wave Function, NBO, NLO, Spectral and Hole-Electron Analyses of Dexmethylphenidate

Dexmethylphenidate (DMP) is used to treat attention deficit hyperactivity disorder (ADHD) and belongs to the central nervous system (CNS) stimulant group of medicines. The physical properties of DMP were analyzed under the DFT/B3LYP/6-311++G(d,p) basis set. The ESP study reveals the electrophilic attack is possible, while FMO analysis shows that the molecule is hard, stable and an electron donor. The non-covalent interaction (NCI) study explains that van der Waals and steric repulsion forces are observed. The HEI studies indicated that this molecule has CT excitation in the S0→S5 state. The shaded surface map analysis reveals the presence of electron depletion regions in this molecule. The UV-Vis spectral analysis was carried out in various solvents. The Fukui function analysis conveys that 7C is the best domain for electrophilic attack. Theoretical IR determinations and NLO properties were also performed. The structure-activity relationship findings were performed in order to improve the docking score.