Theoretical description of green solvents effect on electronic property and reactivity of Tert-butyl 4-formylpiperidine-1-carboxylate

The computational calculations were done to Tert-butyl 4-formylpiperidine-1-carboxylate (TBFPC), a piperidine derivative. Its topology, vibrational analysis and electronic properties were studied in green solvents (methanol, ethanol, water and DMSO). The Mulliken charge distribution of TBFPC in gas phase was shown below. • From the conformational analysis minimum energy structure was determined. • Effect of solvents in topology, vibrational and electronic properties were calculated. • Intra and inter molecular bonding was studied under NBO analysis. • Chemical reactivity and global descriptors were found in gas phase and in solvents. • Due to solvents considerable changes were observed in NLO, thermodynamical parameters. The computational calculation of Tert-butyl 4-formylpiperidine-1-carboxylate (TBFPC) was carried out using DFT method with standard functional basis set B3LYP/6-311++G(d,p) and the effect of green solvents (methanol, water, ethanol and DMSO) on TBFPC were studied. Using potential energy surface analysis, the minimum energy structure was detected. Geometrical parameters, vibrational analysis, thermodynamical parameters and NLO properties of TBFPC were performed in different solvents to study the solvent effect. The vibrational mode assignment was studied with the help of potential energy distribution. In NBO analysis, the inter and intra molecular bonding of TBFPC was studied. The solvents showed noticeable changes in global descriptors and molecular reactivity of the compound. Reactive sites and non-covalent bond interactions with RDG iso surface were explained. HOMO-LUMO orbitals and band gap energies were found for the compound using different solvents.