Synthesis, Geometry optimization, Mulliken, MEP, HOMO-LUMO and NLO properties of 2-aryl-3-(2,6-diisopropylphenyl)thiazolidin-4-one based on DFT calculations

ABSTRACT

A novel compounds 2-(substitutedphenyl)-3-(2,6-diisopropylphenyl)thiazolidin-4-one (8-12) were synthesized and characterized with the aid of spectral techniques. The molecular geometry of synthesized compound was calculated in the ground state by density functional theory (DFT/B3LYP) using 6-31G(d,p) basis set. The Mulliken and MEP analyses confirm the reactive sites in the designed compounds. The calculated HOMO and LUMO energies were used to analyze the charge transfer within the molecule. The electrical dipole moment (μ) and first hyperpolarizability (βo) values have been computed using DFT/B3LYP method. The higher first order hyperpolarizability of 12 found to be 1.20  x10^-30 esu indicating its use as non-linear optical (NLO) material.