Structural (PES), AIM, spectroscopic profiling (FT-IR, FT-Raman, NMR and UV), HOMO-LUMO and docking studies of 2,2-dimethyl-N-(2-pyridinyl)propanamide – a DFT approach

The conformational study (PES) has been performed and a minimum energy conformer structure has been chosen for DFT exploration on 2,2-dimethyl-N-(2-pyridinyl)propanamide. AIM topological analysis, FT-IR and FT-Raman investigation have been implemented by emerging DFT calculations based on the B3LYP level with 6-311++G(d,p) basis set, which also helps to provide useful information about the structure of the title compound. NMR has been carried through the same method along with the GIAO method for assigning 1H and 13C chemical shifts. The results were compared and discussed with experimental data. UV–Visible analysis has been done by taking DMSO as a solvent to obtain maximum absorption wavelength. HOMO-LUMO diagram for different energies has been illustrated and compared with UV–Visible data to know the maximum filled and empty frontier orbitals. Charge density distribution and chemical activity region of the molecule have been shown by molecular electrostatic potential (MEP) and contour map. Mulliken atomic charges to know electronegative and electropositive atoms in a molecule, thermodynamic variables at various temperatures were estimated. The molecular docking studies revealed that the title molecule plays an important role in binding proteins to exhibit Glutathione thiolesterase inhibition. Thus, this present study reports the structural, electrical, chemical and biological activities of 2,2-dimethyl-N-(2-pyridinyl)propanamide. © 2019 Elsevier B.V.