Gas and crystal structures of CCl2FSCN

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.

Palabras clave: Dichlorofluoromethyl Thiocyanate , Gas Electron Diffraction , X-Ray Diffraction

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Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)

Identificadores

URI: http://hdl.handle.net/11336/48524

DOI: https://dx.doi.org/10.1016/j.molstruc.2016.03.097

URL: https://www.sciencedirect.com/science/article/pii/S002228601630299X

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Articulos(CEQUINOR)
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"

Citación

Berrueta Martinez, Yanina; Rodriguez Pirani, Lucas Sebastian; Erben, Mauricio Federico; Boese, Roland; Reuter, Christian G.; et al.; Gas and crystal structures of CCl2FSCN; Elsevier Science; Journal of Molecular Structure; 1132; 3-2017; 175-180

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