title: Structures of Trichloromethyl Thiocyanate, CCl3 SCN, in Gaseous and Crystalline State.
abstract: 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.
authors: CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900, La Plata, Argentina.
authors: Yanina
authors: Y
authors: Berrueta Martínez
authors: CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900, La Plata, Argentina.
authors: Lucas S
authors: LS
authors: Rodríguez Pirani
authors: CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900, La Plata, Argentina.
authors: Mauricio F
authors: MF
authors: Erben
authors: Strukturchemie, Institut für Anorganische Chemie, Universität Duisburg Essen, Universitätsstraße 7, 45117, Essen, Germany.
authors: Roland
authors: R
authors: Boese
authors: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Universität Bielefeld, Universitätsstraße 25, 33615, Bielefeld, Germany.
authors: Christian G
authors: CG
authors: Reuter
authors: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Universität Bielefeld, Universitätsstraße 25, 33615, Bielefeld, Germany.
authors: Yury V
authors: YV
authors: Vishnevskiy
authors: Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Universität Bielefeld, Universitätsstraße 25, 33615, Bielefeld, Germany. mitzel@uni-bielefeld.de.
authors: Norbert W
authors: NW
authors: Mitzel
authors: 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.
authors: Carlos O
authors: 0000-0002-2439-2147
authors: CO
authors: Della Védova
keywords: chalcogens; conformation analysis; density functional calculations; halogens; solid-state structures