Yiding Geng, Yongfang Xu, Mingxia Zhao
Jul 25, 2022
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Journal
Molecular Crystals and Liquid Crystals
Abstract
Abstract Ethyl 2-ethylimidazo[1,2-a]pyridine-3-carboxylate is an important intermediate for the synthesis of imidazo[1,2-a]pyridine compounds with imidazo ring. In this article, the title compound is obtained by a three-step reaction. The molecular structure is further calculated using density functional theory (DFT), which was compared with the x-ray diffraction value. The results of the conformational analysis indicate that the molecular structure optimized by DFT is consistent with the crystal structure determined by single crystal x-ray diffraction. In addition, the molecular electrostatic potential and frontier molecular orbitals of the title compound are further investigated by DFT, and some physicochemical properties of the compound are revealed.