Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione
- Autores: Şen B.1, Barim E.2, Kirilmis C.2, Aygün M.1
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Afiliações:
- Department of Physics, Faculty of Science
- Department of Chemistry, Faculty of Art and Science
- Edição: Volume 61, Nº 2 (2016)
- Páginas: 243-248
- Seção: Structure of Organic Compounds
- URL: https://journals.rcsi.science/1063-7745/article/view/189868
- DOI: https://doi.org/10.1134/S1063774516020188
- ID: 189868
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Resumo
The title compound, C21H29NS2, has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction data. Crystals are monoclinic, a = 11.4923(8), b = 13.1842(7), c = 14.6583(8) Å, β = 109.983(6)°, sp. gr. P21/c, Z = 4. Mesityl and thiazole groups are in cis positions with respect to the cyclobutane ring. The cyclobutane ring is puckered, with a dihedral angle of 26.6(2)° between the two three-atom planes. The crystal structure involves one weak intermolecular C–H···S hydrogen-bond. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d, p) basis set in ground state. Geometric parameters (bond lengths, bond angles and torsion angles) and vibrational assignments have been calculated theoretically and compared with the experimental data.
Sobre autores
B. Şen
Department of Physics, Faculty of Science
Email: muhittin.aygun@deu.edu.tr
Turquia, Buca İzmir
E. Barim
Department of Chemistry, Faculty of Art and Science
Email: muhittin.aygun@deu.edu.tr
Turquia, Adıyaman
C. Kirilmis
Department of Chemistry, Faculty of Art and Science
Email: muhittin.aygun@deu.edu.tr
Turquia, Adıyaman
M. Aygün
Department of Physics, Faculty of Science
Autor responsável pela correspondência
Email: muhittin.aygun@deu.edu.tr
Turquia, Buca İzmir
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