Show simple item record El Bourakadi, Khadija El Mehdi Mekhzoum, Mohamed Boeré, René T. El Kacem Qais, Abou Bouhfid, Rachid 2019-10-30T18:22:47Z 2019-10-30T18:22:47Z 2019
dc.identifier.citation El Bourakadi, K., El Mehdi Mekhzoum, M., Boeré, R. T., El Kacem Qais, A., & Bouhfid, R. (2019). Synthesis, characterization and DFT studies of 6-bis(2-(thiazol-4-yl)-benzimidazol-1-yl)hexane hemihydrate crystal: Experimental and theoretical investigation. Journal of Molecular Structure, 1202, 127253. doi: en_US
dc.description Sherpa Romeo green journal. Permission to archive accepted author manuscript en_US
dc.description.abstract 6-bis(2-(thiazol-4-yl)-benzimidazol-1-yl)hexane has been efficiently synthesized by direct alkylation of 2-(4-thiazolyl)benzimidazole with 1,6-dibromohexane via phase-transfer catalysis. The desired compound was obtained in high yield and its structural characterization was performed by FTIR and NMR spectroscopies. A suitable single crystal of the compound for X-ray structure analysis was obtained and analyzed. The organic salt 1,6-bis(2-(thiazol-4 yl)-benzimidazol-1-yl) hexane (Bis-TBZ 0.5H2O) crystallizes in the monoclinic space group I2/a (#15). The optimized geometries, IR frequencies, 1H and 13C-NMR chemical shifts and frontier molecular orbital energies (HOMO, LUMO) of the compound have been calculated by Density Functional Theory at the B3LYP/6-311G++(d,p) level of theory. All the available theoretical results were compared with the experimental data. The X-ray parameters of the title compound agree with the theoretically obtained values. The computed vibrational wavenumbers, 1H and 13C-NMR chemical shifts of the compound show good correlation with the corresponding experimental ones. Finally, the calculated HOMO and LUMO energies revealed that charge transfer occurs in the molecule. en_US
dc.language.iso en_US en_US
dc.publisher Elsevier en_US
dc.subject Thiabendazole
dc.subject 1,6-bis(2-(thiazol-4-yl)-benzimidazol-1-yl)hexane
dc.subject X-ray structure
dc.subject Spectroscopic analysis
dc.subject DFT calculation
dc.subject HOMO-LUMO
dc.title Synthesis, characterization and DFT studies of 6-bis(2-(thiazol-4-yl)-benzimidazol-1-yl)hexane hemihydrate crystal: experimental and theoretical investigation en_US
dc.type Article en_US
dc.publisher.faculty Arts and Science en_US
dc.publisher.department Department of Chemistry and Biochemistry en_US
dc.description.peer-review Yes en_US
dc.publisher.institution Institute of Nanomaterial and Nanotechnology (NANOTECH) en_US
dc.publisher.institution Mohammed V-Rabat University en_US
dc.publisher.institution University of Lethbridge en_US

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