Comparative Theoretical Study of Quinazolinone Derivatives in Different Solvents and Gas Phase. A Density Functional Theory (DFT) Calculations

Abstract

In this work, five different Quinazolinone derivatives [C14H20(CO)2N2, C14H20(CO)2N2(2-Cl), C14H20(CO)2N2(4-Cl), C14H20(CO)2N2(4-OCH3) and C14H20(CO)2N2(4-NO2)] in gas and four different solvents (chloroform, acetone, methanol and DMSO) are theoretically studied and compared using DFT, B3LYP with basis set 6-31G(d,p). SCRF (self-consistent reaction field) for solvation and TD-DFT for UV/Vis spectra were also performed. With the increasing dielectric constant of a solvent, the effects like change in polarization, dipole moment, and charge delocalization are enhanced, resulting in the molecules' stability and reactivity determination due to the influence on the energy orbitals and other different parameters. Optimization, geometrical parameter determination, FMO, MEPs, ESP with TDA analysis, electronic energy, dipole moment, polarizability, different reactivity parameter calculation concerning HOMO-LUMO observations and UV/Vis spectroscopic characterization were obtained and analyzed.