Role of CHF2- and CF3-Substituentson Molecular Arrangement in the Solid State: Experimental and TheoreticalCrystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene.
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| Title: | Role of CHF2- and CF3-Substituentson Molecular Arrangement in the Solid State: Experimental and TheoreticalCrystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene. |
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| Authors: | Merz, Klaus1, Evers, Mathies V.1, Uhl, Felix1, Zubatyuk, Roman I.1, Shishkin, Oleg V.1 |
| Source: | Crystal Growth & Design. Jun2014, Vol. 14 Issue 6, p3124-3130. 7p. |
| Subjects: | Substituents (Chemistry), Solid state chemistry, Crystal structure, Benzene, Melting, X-ray diffraction |
| Abstract: | The influence of CH3/CHF2/CF3-exchangeon the molecular arrangement in the solid state of the low meltingcompounds α-toluene 1, (difluoromethyl)benzene 2, and (trifluoromethyl)benzene 3was investigatedby crystal structure determinations and theoretical calculations.The compounds were crystallized by in situcrystallizationdirectly on the diffractometer and analyzed by X-ray diffraction.The crystal packing motifs were also analyzed based on abinitioquantum-chemical calculations of the intermolecularinteraction energy, using the B97-D3/def2-TZVP method. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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