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
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 2 1/ n and cell parameters: a = 9.4094(10) Å, b = 9.3066...
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Veröffentlicht in: | Journal of structural chemistry 2015-12, Vol.56 (7), p.1373-1378 |
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Hauptverfasser: | , , , , , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
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Zusammenfassung: | 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
2
1/
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) Å
3
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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ISSN: | 0022-4766 1573-8779 |
DOI: | 10.1134/S0022476615070197 |