2-Chloro-2,2-Difluoracetamide (ClF2CC(O)NH2). Thermal decomposition, vapour Infrared, mass spectrometry, low temperature NMR and theoretical studies. Solvent effects on conformational preferences.

A.G.IRIARTE; E. CUTÍN; G. A. ARGÜELLO

AUSTRALIAN JOURNAL OF CHEMISTRY

CSIRO PUBLISHING

Lugar: Collingwood; Año: 2011 vol. 64 p. 1363 - 1372

0004-9425

Gas phase thermal decomposition of CDFA (2-Chloro-2,2-Difluoracetamide) was studied at temperatures between 270 290ºC. The rate constant for the decomposition follows the Arrhenius equation . Mass spectrometry was used to analyze the decomposition pattern of the title compound. The FT-IR spectrum of the vapour phase and the infrared spectra of the CDFA in protic and aprotic solvents were recorded. Potential energy surfaces (PES) were studied by theoretical calculations performed at DFT level (PBEPBE and B3LYP methods) using the 6 31G*, 6-31+G*, 6-311+G**, aug-cc-pVDZ and aug-cc-pVTZ basis sets.