Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative

The present work concentrates on the newly synthesized imidazopyridine-pyrazoline derivative. The compound is characterized by LC-MS, Infrared (IR) analysis, and X-ray diffraction. The molecule crystallizes in the monoclinic crystal system with the space group P2(1)/n. The unit cell parameters are: a = 4.8410(12) angstrom, b = 17.065(4) angstrom, c = 23.332(7) angstrom, alpha=gamma= 90 degrees, and beta= 92.390 degrees Hirshfeld surface study was carried out to quantify the intermolecular interactions and crystal packing. The geometry optimization was done using the density functional theory (DFT) calculations using B3LYP hybrid functional. Theoretical calculations such as energy gap between the frontier molecular orbitals, molecular electrostatic potential surface and non covalent interactions were studied. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study focuses on the newly synthesized imidazopyridine-pyrazoline derivative, characterized by LC-MS, Infrared analysis, and X-ray diffraction. The molecule crystallizes in the monoclinic crystal system and the geometry optimization was performed using density functional theory calculations. Theoretical calculations included energy gap, molecular electrostatic potential surface, and non-covalent interactions.