In this report, we present the synthesis and characterization of 1H-pyrrol-2-ylmethylenes, prepared from Knoevenagel condensations between pyrrole aldehydes and several organic CH acids. New compounds were characterized by a variety of spectroscopic methods, electrochemistry as well as X-ray crystallography. DFT calculations on these compounds indicates an appreciable amount of electronic delocalization between the pyrrole and acid-derived alkene units. The compounds display a single intense π→π* transitions in the UV–visible region. Ab initio and semi-empirical calculations suggest that the HOMO to LUMO single-electron excitations are responsible for the most intense absorption in new chromophores.

在这份报告中，我们介绍了1H-吡咯-2-基亚甲基的合成和表征，它是由吡咯醛醛与几种有机CH酸之间的Knoevenagel缩合制备的。通过多种光谱方法，电化学以及X射线晶体学对新化合物进行了表征。这些化合物的DFT计算表明，在吡咯和酸衍生的烯烃单元之间有相当数量的电子离域。这些化合物在紫外可见区域内显示出单个强烈的π→π*跃迁。从头算和半经验计算表明，HOMO到LUMO单电子激发是新发色团吸收最强的原因。