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

Abstract

(E)-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2,3-dihydroquinazolin-4(1H)-one is an organic intermediate. The structure of the target compound was confirmed using ¹H NMR, ¹³C NMR, HRMS and FT-IR spectroscopy. The precise structure of (E)-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2,3-dihydroquinazolin-4(1H)-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.

Keywords:

• DFT
• quinazolinone
• synthesis
• vibration analysis
• X-ray diffraction

Conflict of interest

The authors declare that they have no conflict of interest.

Additional information

Funding

This work was supported by the "thousand" level of Guizhou university [2017]06.