Chlorodifluoroacetyl Isothiocyanate, ClF2CC(O)NCS: Preparation and Structural and Spectroscopic Studies

Abstract:

Chlorodifluoroacetyl isothiocyanate, ClF2CC(O)NCS, was synthesized by the reaction of ClF2CC(O)Cl with an excess of AgNCS. The colorless product melts at −85 °C, and its vapor pressure follows the equation ln p = −4471.1 (1/T) + 11.35 (p [atm], T [K]) in the range −38 to 22 °C. The compound has been characterized by IR (gas phase, Ar matrix, and matrix photochemistry), by liquid Raman, by 19F and 13C NMR, gas UV–vis, and photoelectron spectroscopy (PES), by photoionization mass spectrometry (PIMS), and by gas electron diffraction (GED). The conformational properties of ClF2CC(O)NCS have been analyzed by joint application of vibrational spectroscopy, GED and quantum chemical calculations. The existence of two conformers has been detected in the gas and liquid phases, in which the C–Cl bond adopts a gauche orientation with respect to the CO group; the CO group is in syn- or anti-position …

Año de publicación:

2013

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Fuente:

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