Computational prediction of polar and non-polar solvent effect on the electronic property of N-BOC- Piperidine-4-Carboxylic acid

Geometrical parameters and vibrational analysis of N-BOC-Piperidine-4-Carboxylic acid were computed using Hartree - Fock and Density functional theory with 6-311++G(d,p) basis set. Apparent change occurs in electronic property due to polar and non-polar solvents were investigated. The stabilization energy and molecular bonding interactions were calculated in NBO analysis. Global descriptors and NLO parameters were predicted. Fukui functions, molecular electrostatic potential, reduced density gradient isosurface, electron density at bonding and antibonding were visualized. Total, partial and overall DOS spectrum were intricated to study the bonds overlapping interactions in the molecule. Molecular docking was performed to reveal the protein interaction with BP4C. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, geometrical parameters and vibrational analysis of N-BOC-Piperidine-4-Carboxylic acid were computed using various theoretical methods. The investigation also included changes in electronic properties, molecular bonding interactions, global descriptors, and NLO parameters. Visualization techniques were used to show the distribution of electron density in the molecule.