Molecular level interaction, electrons excitation properties, solvent effect using IEFPCM investigation, topological surface, and docking analysis of 4-pyrrolidin-2-yl-pyridine

Abstract

Abstract Optimisation of molecular geometry of the headline compound, 4-pyrrolidin-2-yl-pyridine (4P2YLP) was achieved theoretically exercising Density Functional Theory using B3LYP standard approach utilising basis set, 6-311++G(d,p). Using Gaussian 09, HOMO–LUMO analysis was achieved to comprehend the chemical activity and electronic properties of the heading compound. The least HOMO–LUMO gap was obtained for gas phase (5.6486). Bonding interlinkage of the fragments is accomplished by Natural Bonding Orbitals (NBO), as steadiness and chemical reactivity depend on the border molecular orbitals. The nucleophilic & electrophilic spots along with 3D charge transmission areas are determined using the Molecular Electrostatic Potential (MEP). Multiwfn 3.8 software with Pauli Repulsion (PR) & electron localization has been used to conduct ELF and LOL research. While LOL simply displays the most closely spaced orbitals overlapping, ELF displays the electron pair density. Non-linear response properties are analysed in a variety of solvents. The dipole moment (1.9039), polarizability (3.23017E-23 esu) & first order hyperpolarizability (1.51981E-30 esu) of water are the highest values among the selected solvents. Different solvents endured UV–Vis analysis employing TD-DFT technique and the absorption of maximum wavelength is accomplished. Fructose 5-dehydrogenase inhibitor activity by docking is investigated using molecular modelling procedures.