Synthesis and structural characterization of 3-[1-[4-(2-methylpropyl)phenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole
| Autor: | Filiz Betül Kaynak, Sevim Peri Aytaç, Arzu Karayel, Birsen Tozkoparan, Gülsüm Gündoğdu |
|---|---|
| Přispěvatelé: | [Belirlenecek] |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
crystal structure
Radiation Materials science Rietveld refinement Electronic structure Crystal structure 010402 general chemistry 010403 inorganic & nuclear chemistry Condensed Matter Physics 01 natural sciences DFT 0104 chemical sciences Bond length Crystallography symbols.namesake 1 2 4-triazolo[3 4-b]-1 3 4-thiadiazole derivatives symbols laboratory X-ray powder diffraction General Materials Science Density functional theory van der Waals force Local-density approximation Instrumentation Powder diffraction |
| Popis: | 3-[1-[4-(2-Methylpropyephenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo [3,4-b] -1,3,4-thiadiazole (C21H21FN4S) has been synthesized as a member of a series of triazolothiadiazoles having NSAIDs moieties with cytotoxic activity. The crystal structure of this new compound has been solved and refined using conventional laboratory X-ray powder diffraction data and optimized using density functional techniques. The final structure solution was achieved by Rietveld refinement using soft restraints on all non-H atom bond lengths and angles. This compound crystallizes in P (1) over bar space group, with the unit cell parameters a= 5.5880(4) angstrom, b = 9.3074(7) angstrom, c = 19.497(4) angstrom, alpha= 99.311 (10)degrees, beta= 91.925(9)degrees, gamma= 98.199(6)degrees, and V= 988.8(2) angstrom(3). To complement and verify the structure solution of the compound, the density functional theory (DFT) calculations were performed by using the local density approximation and the generalized gradient approximation for exchange-correlation energy. In order to see the effect of the van der Waals interactions on the electronic structure, the relevant structure was also optimized with B3LYP-D2, PBE-D2, and optB88-vdW functionals. The refined crystal structure was confirmed by the DFT calculations. The best agreement with the experimental structure was achieved by optB88-vdW functional. (C) 2019 International Centre for Diffraction Data. Scientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK); Hacettepe University Research CenterHacettepe University [9460, FHD-2016-9460] Financial support to Gulsum Gundogdu from The Scientific and Technological Research Council of Turkey (TUBITAK) is gratefully acknowledged (2214-A one-year international research grant during PhD). She is indebted to Professor Hermann Gies and his work group for Crystal Chemistry from the Ruhr University Bochum, Institute for Geology, Mineralogy and Geophysics, Department of Crystallography, for hosting her during the period of one year. The authors thank also to Hacettepe University Research Center to purchase the TOPAS Academic program (Project ID: 9460, FHD-2016-9460). The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). WOS:000500163500006 2-s2.0-85072128921 |
| Databáze: | OpenAIRE |
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