Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione


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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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