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

Martinez YB, Pirani LSR, Erben MF, Boese R, Reuter C, Vishnevskiy Y, Mitzel NW, Della Vedova CO (2016)
CHEMPHYSCHEM 17(10): 1463-1467.

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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 Martinez 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 center dot center dot center dot N angles (Y=Cl or S) close to 180 degrees provide evidence for typical sigma-hole interactions along the halogen/chalcogen-carbon bond in N center dot center dot center dot Cl and N center dot center dot center dot S, intermolecular units.
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Martinez YB, Pirani LSR, Erben MF, et al. Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State. CHEMPHYSCHEM. 2016;17(10):1463-1467.
Martinez, Y. B., Pirani, L. S. R., Erben, M. F., Boese, R., Reuter, C., Vishnevskiy, Y., Mitzel, N. W., et al. (2016). Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State. CHEMPHYSCHEM, 17(10), 1463-1467.
Martinez, Y. B., Pirani, L. S. R., Erben, M. F., Boese, R., Reuter, C., Vishnevskiy, Y., Mitzel, N. W., and Della Vedova, C. O. (2016). Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State. CHEMPHYSCHEM 17, 1463-1467.
Martinez, Y.B., et al., 2016. Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State. CHEMPHYSCHEM, 17(10), p 1463-1467.
Y.B. Martinez, et al., “Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State”, CHEMPHYSCHEM, vol. 17, 2016, pp. 1463-1467.
Martinez, Y.B., Pirani, L.S.R., Erben, M.F., Boese, R., Reuter, C., Vishnevskiy, Y., Mitzel, N.W., Della Vedova, C.O.: Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State. CHEMPHYSCHEM. 17, 1463-1467 (2016).
Martinez, Yanina Berrueta, Pirani, Lucas S. Rodriguez, Erben, Mauricio F., Boese, Roland, Reuter, Christian, Vishnevskiy, Yury, Mitzel, Norbert W., and Della Vedova, Carlos O. “Structures of Trichloromethyl Thiocyanate, CCl3SCN, in Gaseous and Crystalline State”. CHEMPHYSCHEM 17.10 (2016): 1463-1467.
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