Gas and crystal structures of CCl2FSCN

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

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2017 vol. 1132 p. 175 - 180

0022-2860

Dichlorofluoromethyl thiocyanate, CCl2FSCN, was structurally studied in the solid and in the gas phase by means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts two stable conformers, described by the FC?SC dihedral angle. The gauche-conformer (FC bond with respect to the SC bond) is more stable than the anti-conformer. In this work we present the first experimental evidence for the existence of the anti-CF2ClSCN form. In the solid state only the most stable gauche-conformer was found. Intermolecular interactions were detected in the crystal structure and analyzed. A structural comparison of the results with those of related species as CCl2FSCN, CCl3SCN and CH2ClSCN is presented.