MOLECULAR STRUCTURE INVESTIGATION OF Z-3N(2-ETHOXYPHENYL)-2-NВў(2-ETHOXYPHENYL)-IMINO-THIAZOLIDIN-4-ONE BY AB INITIO, DFT AND X-RAY DIFFRACTION METHODS
M. Boulakoud, K. Toubal, S. Yahiaoui, A. Chouaih, G. Chita, A. Djafri, F. Hamzaoui
1Laboratoire de Technologie et PropriГ©tГ©s des Solides, FacultГ© des Sciences et de la Technologie, University, Abdelhamid Ibn Badis of Mostaganem, 27000 Mostaganem, Algeria
achouaih@gmail.com
2Laboratoire de SynthГЁse Organique AppliquГ©e (LSOA), DГ©partement de Chimie, FacultГ© de Sciences, University of Oran-Es-SГ©nia, 31000 Oran, Algeria
3CNR-IC Institute of Crystallography, Via Amendola 122/O, 70126 Bari, Italy
Keywords: synthesis, structure, X-ray diffraction, thiazolidin-4-one, theoretical calculations, organic compounds, synthesis, structure, X-ray diffraction, thiazolidin-4-one, theoretical calculations, organic compounds
Abstract
We report here the synthesis of the Z-3N(2-ethoxyphenyl)-2-N¢(2-ethoxyphenyl)-imino-thiazolidin-4-one compound. The crystal structure is determined by X-ray diffraction. The compound crystallizes in the monoclinic system with the space group P 21/ n and cell parameters: a = 9.4094(10) Å, b = 9.3066(10) Å, c = 20.960(2) Å, b = 99.0375(10)°, V = 1812.7(3) Å3 and Z = 4. The structure is refined to final R = 0.05 for 2083 observed reflections. The molecule in the crystal exhibits the intermolecular hydrogen bonds of C-H…O, C-H…N, and C-H…S types. Ab initio calculations are also performed at Hartree-Fock (HF) and density functional theory (DFT) levels. The full HF and DFT geometry optimization is carried out using the 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 titled compound is found to be consistent with the structure determined by X-ray diffraction.
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