Etude structurale des composés organiques à transfert de charges: Approche expérimentale et modélisation moléculaire

Abstract

We explored in this study the crystal structure determination of Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one. The crystal structure has been determined by X-ray diffraction. The compound crystallizes in the monoclinic system with space group P21/n and cell parameters: a = 9.4094(10), b = 9.3066(10), c = 20.960(2) Å, β=99.0375(10)°, V = 1812.7(3)Å3 and Z = 4. The structure has been refined to a final R = 0.05 for 2083 observed reflections. The molecule in crystal exhibits intermolecular hydrogen bond of type C–H…O, C–H…N and C–H…S. Ab initio calculations were also performed at Hartree–Fock and density functional theory levels. The full HF and DFT geometry optimization was carried out using 6-31G(d,p) basis set. The observed molecular structure is compared with that calculated by both HF and DFT methods. The optimized geometry of the title compound was found to be consistent structure determined by X-ray diffraction.