Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N′(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods

被引:0
作者
M. Boulakoud
K. Toubal
S. Yahiaoui
A. Chouaih
G. Chita
A. Djafri
F. Hamzaoui
机构
[1] University Abdelhamid Ibn Badis of Mostaganem,Laboratoire de Technologie et Propriétés des Solides, Faculté des Sciences et de la Technologie
[2] University of Oran-Es-Sénia,Laboratoire de Synthèse Organique Appliquée (LSOA), Département de Chimie, Faculté de Sciences
[3] CNR-IC Institute of Crystallography,undefined
来源
Journal of Structural Chemistry | 2015年 / 56卷
关键词
synthesis; structure; X-ray diffraction; thiazolidin-4-one; theoretical calculations; organic compounds;
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学科分类号
摘要
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 P21/n and cell parameters: a = 9.4094(10) Å, b = 9.3066(10) Å, c = 20.960(2) Å, β = 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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页码:1373 / 1378
页数:5
相关论文
共 53 条
  • [1] Saeed S.(2010)undefined Cent. Eur. J. Chem. 8 550-854
  • [2] Rachid N.(2013)undefined Chem. Heterocycl. Compd. 49 325-undefined
  • [3] Jones P. G.(2007)undefined Heteroat. Chem. 18 316-undefined
  • [4] Hussain R.(2008)undefined J. Indian Chem. Soc. 85 1169-undefined
  • [5] Bhatti M. H.(2008)undefined J. Indian Chem. Soc. 85 508-undefined
  • [6] Shokol T. V.(2009)undefined Opt. Mater. 31 554-undefined
  • [7] Gorbulenko N. V.(2008)undefined Mol. Cryst. Liquid Cryst. 485 1011-undefined
  • [8] Turov A. V.(2011)undefined J. Chem. Crystallogr. 41 1729-undefined
  • [9] Khilya V. P.(2012)undefined Molecules 17 3501-undefined
  • [10] Akhtar J.(2012)undefined J. Appl. Crystallogr. 45 849-undefined