Quantum computational studies on optimization, donor-acceptor analysis and solvent effect on reactive sites, global descriptors, non-linear optical parameters of Methyl N-Boc-piperidine-3-carboxylate

Methyl N-Boc-piperidine-3-carboxylate was examined by the computational calculation using the density functional theory. The optimized structure and molecular geometry of MBP3C were calculated. The topological properties such as electron density and the Laplacian of the electron density were calculated in the light of AIM theory. Donor-acceptor interactions were determined using the NBO analysis method. Solvents (water and ethanol) effect was analyzed in MEP, NLO, FMO, Mulliken charges and DOS. The electron density at bonding and antibonding sites was detected using ELF and LOL calculation. NCI analysis reveals the presence of weak Van der Waals interactions, hydrogen bonds and repulsive steric interactions in MBP3C. Molecular docking was done to found the best ligand-protein interactions of MBP3C. (C) 2021 Elsevier B.V. All rights reserved.