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.

摘要

2-乙基咪唑并[1,2-a]吡啶-3-甲酸乙酯是合成带咪唑环的咪唑并[1,2-a]吡啶类化合物的重要中间体。在这篇文章中，标题化合物是通过三步反应得到的。使用密度泛函理论 (DFT) 进一步计算分子结构，并将其与 X 射线衍射值进行比较。构象分析结果表明，DFT优化的分子结构与单晶X射线衍射确定的晶体结构一致。此外，通过密度泛函理论进一步研究了标题化合物的分子静电势和前线分子轨道，揭示了该化合物的一些理化性质。