Synthesis, crystal structure, DFT study, hirshfeld surface analysis and vibrational analysis of 2-{4-[(tert-butoxy-carbonyl)]piperazine-1-yl}pyridine-3-carboxylic acid

Abstract

A class of nitrogenous compounds containing 2-{4-[(tert-butylcarbonyl)]piperazine-1-yl} pyridine-3-carboxylic acid has been synthesized and their structures have been confirmed by infrared spectroscopy (FT-IR), nuclear magnetic resonance (¹H NMR and ¹³C NMR) and mass spectrometry (MS). The single crystal of the compound was detected by X-ray diffraction and the optimal molecular structure was determined by density functional theory (DFT) calculation and compared with the X-ray diffraction value. In addition, the molecular electrostatic potential and frontier molecular orbitals of the compounds were further studied by using DFT, and some physicochemical properties of the compounds were revealed.

Graphical Abstract

Keywords:

• DFT
• nitrogenous compound
• synthesis
• X-ray diffraction