Abstract

The present work deals with a practically efficient protocol designed for the synthesis of tetraketones using ultrasound in the presence of boric acid as the catalyst. One of the tetraketone, (3a) was confirmed by crystallographic studies. The molecules in crystal lattice are held together by weak intermolecular C–H···O, C–H···π and intramolecular O–H···O interactions. Hirshfeld surface analysis was carried out for the graphical visualization, while, the 2D fingerprint plots provide percentage contribution of each individual atom-to-atom interactions. Finally, to determine molecular electrical transport properties, we studied the energy difference between highest occupied, HOMO, and lowest unoccupied, LUMO orbitals.

摘要

本工作涉及一种实用有效的方案，该方案设计用于在硼酸作为催化剂的情况下使用超声合成四酮。通过晶体学研究证实了四酮之一（3a）。晶格中的分子通过弱分子间的CH–··O，CH–··· π和分子内的OH–···O相互作用保持在一起。Hirshfeld表面分析用于图形化可视化，而2D指纹图则提供了每个单独的原子与原子相互作用的百分比贡献。最后，为了确定分子的电传输性质，我们研究了最高占据的HOMO轨道和最低未占据的LUMO轨道之间的能量差。