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

BERRUETA MARTÍNEZ, YANINA; RODRIGUEZ PIRANI, LUCAS SEBASTIÁN; ERBEN, MAURICIO FEDERICO; BOESE, RONALD; REUTER, CHRISTIAN G.; VISHNEVSKIY, YURY V.; MITZEL, NORBERT W.; DELLA VÉDOVA,C. O.

Chemphyschem

WILEY-V C H VERLAG GMBH

Lugar: Weinheim; Año: 2016 vol. 17 p. 1463 - 1467

1439-4235

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 Mart†nez 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 1808 provide evidence for typical s-hole interactions along the halogen/chalcogen¢carbon bond in N...Cl and N...S, intermolecular units.