Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative

• Published in: Journal of molecular structure Vol. 1251; p. 132063
• Main Authors: Akhileshwari, P., Sharanya, K., Hamid Sallam, Hamdi, Sridhar, M.A., Lokanath, N.K.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.03.2022
• Subjects: DFT; Hirshfeld surface analysis; HOMO - LUMO; Imidazopyridine-pyrazoline; MEP; XRD; MEP; Hirshfeld surface analysis; DFT; HOMO - LUMO; XRD; Imidazopyridine-pyrazoline
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.132063

•Synthesis, crystal structure characterization, theoretical and computational studies of the compound are presented.•Crystal structure is stabilized by hydrogen bond interactions.•Hirshfeld surface analysis were explored to visualize the intermolecular interactions.•DFT calculations were performed.•HOMO - LUMO frontier molecular orbitals and MEP surface were analysed. 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 P21/n. The unit cell parameters are: a = 4.8410(12) Å, b = 17.065(4) Å, c = 23.332(7) Å, α = γ = 90°, and β = 92.390° 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.