Computational Exploration of the Structural, Electronic and Nonlinear Optical Properties of Substituted Piperidine Scaffold: A DFT and Molecular Docking Approach
An investigation into the structural, electronic and reactive properties of a substituted piperidine scaffold were conducted using density functional theory (DFT) at the B3LYP/6-31 G(d) level of theory. Molecular geometry optimization established a stable equilibrium structure. Frontier molecular orbital (FMO) analysis...