Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione
- Авторлар: Şen B.1, Barim E.2, Kirilmis C.2, Aygün M.1
-
Мекемелер:
- Department of Physics, Faculty of Science
- Department of Chemistry, Faculty of Art and Science
- Шығарылым: Том 61, № 2 (2016)
- Беттер: 243-248
- Бөлім: Structure of Organic Compounds
- URL: https://journals.rcsi.science/1063-7745/article/view/189868
- DOI: https://doi.org/10.1134/S1063774516020188
- ID: 189868
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
B. Şen
Department of Physics, Faculty of Science
Email: muhittin.aygun@deu.edu.tr
Түркия, Buca İzmir
E. Barim
Department of Chemistry, Faculty of Art and Science
Email: muhittin.aygun@deu.edu.tr
Түркия, Adıyaman
C. Kirilmis
Department of Chemistry, Faculty of Art and Science
Email: muhittin.aygun@deu.edu.tr
Түркия, Adıyaman
M. Aygün
Department of Physics, Faculty of Science
Хат алмасуға жауапты Автор.
Email: muhittin.aygun@deu.edu.tr
Түркия, Buca İzmir
Қосымша файлдар
