Structures of Trichloromethyl Thiocyanate, CCl3 SCN, in Gaseous and Crystalline State.

Autor:	Berrueta Martínez Y; CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900, La Plata, Argentina., Rodríguez Pirani LS; CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900, La Plata, Argentina., Erben MF; CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900, La Plata, Argentina., Boese R; Strukturchemie, Institut für Anorganische Chemie, Universität Duisburg Essen, Universitätsstraße 7, 45117, Essen, Germany., Reuter CG; Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Universität Bielefeld, Universitätsstraße 25, 33615, Bielefeld, Germany., Vishnevskiy YV; Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Universität Bielefeld, Universitätsstraße 25, 33615, Bielefeld, Germany., Mitzel NW; Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Universität Bielefeld, Universitätsstraße 25, 33615, Bielefeld, Germany. mitzel@uni-bielefeld.de., Della Védova CO; CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900, La Plata, Argentina. carlosdv@quimica.unlp.edu.ar.
Jazyk:	angličtina
Zdroj:	Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2016 May 18; Vol. 17 (10), pp. 1463-7. Date of Electronic Publication: 2016 Mar 10.
DOI:	10.1002/cphc.201600063
Abstrakt:	Trichloromethyl thiocyanate, CCl3 SCN, was structurally studied in both the gas and crystal phases by means of gas electron diffraction (GED) and single-crystal X-ray diffraction (XRD), respectively. Both experimental studies and quantum chemical calculations indicate a staggered orientation of the CCl3 group relative to the SCN group. This conclusion is supported by the similarity of the C-SCN bond length to that of the anti-structure of CH2 ClSCN (Berrueta Martínez et al. Phys. Chem. Chem. Phys. 2015, 17, 15805-15812). Bond lengths and angles are similar for gas and crystal CCl3 SCN structures; however, the crystal structure presents different intermolecular interactions. These include halogen and chalcogen type interactions, the geometry of which was studied. Characteristic C-Y⋅⋅⋅N angles (Y=Cl or S) close to 180° provide evidence for typical σ-hole interactions along the halogen/chalcogen-carbon bond in N⋅⋅⋅Cl and N⋅⋅⋅S, intermolecular units. (© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.)
Databáze:	MEDLINE
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