Synthesis, crystal structure, and DFT study of 4‐(2‐Chlorobenzyl)‐1‐(furan‐2‐yl)‐[1,2,4]triazolo[4,3‐a]quinazolin‐5(4H)‐one

Abstract

4‐(2‐Chlorobenzyl)‐1‐(furan‐2‐yl)‐[1,2,4]triazolo[4,3‐a]quinazolin‐5(4H)‐one is a triazoloquinazolinone compound with broad‐spectrum biological activity. In this study, the four‐step method was used to synthesize the title compound, and its structure was confirmed by Fourier‐transform infrared spectroscopy (FT‐IR), proton nuclear magnetic resonance (1H NMR), 13‐carbon nuclear magnetic resonance (13C NMR) spectroscopy, and mass spectroscopy (MS). Further, its single crystal was characterized by X‐ray diffraction. The density functional theory was used to calculate the optimal structure of the molecule. The results demonstrated that the analyzed structure was consistent with the crystal structure determined by single‐crystal diffraction. In addition, discrete Fourier transform was used to study the molecular electrostatic potential and Frontier molecular orbital of the title compound, revealing a few of the compound's physicochemical properties.

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

“…The spectrum region of 3100-3000 cm À 1 is commonly connected with the observation of vibrational modes related to the stretching of strong CÀ H bonds in aromatic compounds. [31] The intensity of the aromatic CÀ H stretching bands is observed to be low, which can be related to the reduction in dipole moment caused by the decrease in negative charge on the carbon atom. [32] The decrease in reduction seen can be ascribed to the electron-withdrawing effect imposed by the substituent on the carbon atom.…”