Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State

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• 作者：Yanina Berrueta Martí ; nez ; Dr. Lucas S. Rodrí ; guez Pirani ; Dr. Mauricio F. Erben ; Dr. Roland Boese ; Christian G. Reuter ; Dr. Yury V. Vishnevskiy ; Dr. Norbert W. Mitzel and Dr. Carlos O. Della V&#233 ; dova
• 刊名：ChemPhysChem
• 出版年：2016
• 出版时间：May 18, 2016
• 年：2016
• 卷：17
• 期：10
• 页码：1463-1467
• 全文大小：702K
• ISSN：1439-7641

文摘

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).[cphc201600063-bib-0001" rel="references:#cphc201600063-bib-0001" class="link__reference js-link__reference" title="Link to bibliographic citation">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.