Structures of Trichloromethyl Thiocyanate,CCl3SCN,in Gaseous and Crystalline State |
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| Authors: | Yanina Berrueta Martínez Dr Lucas S Rodríguez Pirani Dr Mauricio F Erben Dr Roland Boese Christian G Reuter Dr Yury V Vishnevskiy Dr Norbert W Mitzel Dr Carlos O Della Védova |
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| Institution: | 1. CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, La Plata, Argentina;2. Strukturchemie, Institut für Anorganische Chemie, Universit?t Duisburg Essen, Essen, Germany;3. Lehrstuhl für Anorganische Chemie und Strukturchemie, Centre for Molecular Materials CM2, Universit?t Bielefeld, Bielefeld, Germany |
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| Abstract: | Trichloromethyl thiocyanate, CCl3SCN, 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 CH2ClSCN (Berrueta Martínez et al. Phys. Chem. Chem. Phys. 2015, 17, 15805–15812). 1 Bond lengths and angles are similar for gas and crystal CCl3SCN 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. |
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| Keywords: | chalcogens conformation analysis density functional calculations halogens solid-state structures |
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