((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime): Synthesis, Computational Evaluation on Electronic Properties

Abstract

The piperidine derivatives compounds are known for their various biological properties and as an important class of compounds in medicinal chemistry. In this paper, we are reporting the synthesis and DFT studies of the title compound ((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime). To get a better understanding of the molecular characteristics, the optimised molecular geometry and reactive parameters were examined and estimated using the DFT technique using the B3LYP/6-311++G(d, p) basis set. The DFT calculations were performed to analyze the frontier molecular orbitals (HOMO-LUMO). The energy difference between HOMO-LUMO is 4.2140 eV, and the MEP was traced to find the reactive sites of the compound. In addition, theoretical UV-visible spectrums were obtained in the gas phase using the TD-DFT method. Topological parameters are obtained from the Quantum Theory of Atoms in Molecules (QTAIM) framework. Reduced Density Gradient (RDG), and Noncovalent Interactions (NCI), are used to describe electrostatic, π-effects, van der Waals forces, and hydrophobic effects in the molecule.