Synthesis, characterization and DFT studies of 6-bis(2-(thiazol-4-yl)-benzimidazol-1-yl)hexane hemihydrate crystal: experimental and theoretical investigation
dc.contributor.author | El Bourakadi, Khadija | |
dc.contributor.author | El Mehdi Mekhzoum, Mohamed | |
dc.contributor.author | Boeré, René T. | |
dc.contributor.author | El Kacem Qais, Abou | |
dc.contributor.author | Bouhfid, Rachid | |
dc.date.accessioned | 2019-10-30T18:22:47Z | |
dc.date.available | 2019-10-30T18:22:47Z | |
dc.date.issued | 2019 | |
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.description.peer-review | Yes | en_US |
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: https://doi.org/10.1016/j.molstruc.2019.127253. | en_US |
dc.identifier.uri | https://hdl.handle.net/10133/5566 | |
dc.language.iso | en_US | en_US |
dc.publisher | Elsevier | en_US |
dc.publisher.department | Department of Chemistry and Biochemistry | en_US |
dc.publisher.faculty | Arts and Science | 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 |
dc.publisher.url | https://doi.org/10.1016/j.molstruc.2019.127253 | |
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 |
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