DENSITY FUNCTIONAL THEORY STUDY ON IMIDAZOLINONE DERIVATIVESAbstract
Theoretical studies on two previously synthesized 3-((2, 4-dinitrophenyl) amino)-5-methyl-2-phenylimidazolidin-4- one (1) and 3-((2,4-dinitrophenyl) amino)-2-phenylimidazolidin-4- one (2) were carried out using the Density Functional Theory method. The geometrical parameters of the molecules in the ground state was optimized at the DFT-B3LYP level of theory and ab initio method using 6-31G (d,p) basis set. Bond angle and bond length were calculated from optimized geometry. The calculated bond angle and bond length indicated that both the molecules are planar. Various quantum chemical parameters such as dipole moment (μ), energy difference (ΔE), softness (S) and global hardness (η), highest occupied molecular orbital (EHOMO) and lowest occupied molecular orbital (ELUMO) has been calculated in order to elucidate the adsorption and corrosion inhibition behavior of the molecules. The anticorrosive ability of the molecules was also established.
R. Namitha * and E. Vidya
Department of Chemistry, RSM SNDP Yogam Arts and Science College, Kozhikode, Kerala, India.
07 September 2020
12 February 2021
23 May 2021
01 September 2021