Synthesis, structural characterization and quantum chemical calculations on 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas
| Autor: | An Fan, Wei Hu, Zhiwei Guo, Lei Qiao, Jirong Song, Jie Huang, Jiajia Guo, Yu Zhang, Wenli Cao, Zimei Ding |
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| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Hydrogen bond Organic Chemistry Intermolecular force Crystal structure 010402 general chemistry Mass spectrometry 01 natural sciences 0104 chemical sciences Analytical Chemistry Characterization (materials science) Inorganic Chemistry chemistry.chemical_compound symbols.namesake chemistry Computational chemistry Isothiocyanate symbols Physical chemistry Raman spectroscopy Spectroscopy Tetrahydrofuran |
| Zdroj: | Journal of Molecular Structure. 1141:309-321 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2017.03.113 |
| Popis: | The 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas (1–3) have been synthesized using the reaction of 2-methylbenzoyl isothiocyanate, 3-methylbenzoyl isothiocyanate and 4-methylbenzoyl isothiocyanate with 4-aminotrifluorotoluene in dry tetrahydrofuran in good yields. The series of compounds were characterized by FT-IR and Raman (vibrational spectra), multinuclear (1H and 13C) NMR, mass spectrometry and elemental analyses techniques. Structural and conformational properties of compounds 1 and 3 were determined by the X-ray single crystal diffraction. A detailed analysis of the intermolecular actions in the two crystal structures has been performed based on the Hirshfeld surfaces and their two-dimensional fingerprint plots. Different hydrogen bonds were formed in the compounds 1 and 3, which have important impact to the FT-IR spectrum. In addition, vibrational spectral characteristics of compounds 1–3 have been studied by FT-IR and Raman, along with the quantum chemical calculations at the B3LYP/6–311++G (d, p) level of approximation. |
| Databáze: | OpenAIRE |
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