The role of halogen C–X1X2–C contact on the preferred conformation of 2-perhalomethylchromones in solid state.pdfVIP

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The role of halogen C–X1X2–C contact on the preferred conformation of 2-perhalomethylchromones in solid state.pdf

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The role of halogen C–X1X2–C contact on the preferred conformation of 2-perhalomethylchromones in solid state.pdf

Chemical Physics 472 (2016) 142–155 Contents lists available at ScienceDirect Chemical Physics journal homepage: /locate/chemphys The role of halogen C–X1á á áX2–C contact on the preferred conformation of 2-perhalomethylchromones in solid state C.D. Alcívar León a,1, G.A. Echeverría b, O.E. Piro b, S.E. Ulic a,c,?, J.L. Jios d,?, M. Burgos Paci e, G.A Argüello e a CEQUINOR (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900 La Plata, Argentina b Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata e IFLP (CONICET, CCT-La Plata), C. C. 67, 1900 La Plata, Argentina c Departamento de Ciencias Básicas, Universidad Nacional de Luján, Rutas 5 y 7, 6700 Luján, Buenos Aires, Argentina d UNIDAD PLAPIMU-LASEISIC (UNLP-CIC), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900 La Plata, Argentina e INFIQC, Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba, Argentina article info Article history: Received 6 January 2016 In ?nal form 23 March 2016 Available online 7 April 2016 Keywords: 2-Chlorodi?uoromethylchromones Halogen–halogen contacts Single crystal X-ray diffraction Spectroscopic properties Quantum chemical calculations abstract The solid state of 2-chlorodi?uoromethyl-3-methylchromone (1) and 3-bromomethyl-2-chlorodi?uoromethylchromone (2) was studied by vibrational spectroscopy (IR, Raman) and X-ray diffraction methods. The analysis was extended to solution phase using UV–Vis, NMR (1H, 13C and 19F) and ?uorescence spectroscopy with the assistance of theoretical calculations. The crystal structure of 2 shows chlorine and bromine atoms of the –CF2Cl and –CH2Br groups on the same side of the molecular plane, while in the most stable conformer predicted by theoretical calculations, these halogen atoms are opposite. These differences were interpreted in terms of intra- and intermolecular i