Synthesis, crystal structure and DFT study of a new compound (E)-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2, 3-dihydroquinazolin-4(1H)-one. Issue 1 (13th April 2022)

• Record Type: Journal Article
• Authors: Deng, Liyuan; Liao, Tianhui; Sun, Hong; Hu, Weiyin; Zhou, Zhixu; Zhao, Chunshen; Pan, Hongyan
• Is Part Of: Molecular crystals and liquid crystals. Volume 737:Issue 1(2022)
• Page Start: 30
• Page End: 40
• Publication Date: 2022-04-13
• Subjects: DFT -- quinazolinone -- synthesis -- vibration analysis -- X-ray diffraction; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2021.2003952
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: ( E )-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2, 3-dihydroquinazolin-4(1 H )-one is an organic intermediate. The structure of the target compound was confirmed using 1 H NMR, 13 C NMR, HRMS and FT-IR spectroscopy. The precise structure of ( E )-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2, 3-dihydroquinazolin-4(1 H )-one was analyzed using single-crystal X-ray diffraction. Furthermore, the crystal structure of the title compound was optimized via DFT calculations, and the optimized structure was compared with the crystal structure after single-crystal X-ray diffraction. The results showed that the crystal structures determined via single crystal X-ray diffraction and DFT calculations were consistent with each other. Additionally, the molecular electrostatic potential and frontier molecular orbitals of the title compound were further studied using DFT calculations.