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

CSIRO PUBLISHING

Año: 2011 vol. 64 p. 1 - 1

as-phase thermal decomposition of 2-chloro-2,2-difluoracetamide (CDFA) was studied at temperatures between 270 and290 8C. The rate constant for the decomposition follows the Arrheniusk ¼ ð5:5  0:3Þ1016s1 exp ð104  4ÞkJ mol1RT
equation. Mass spectrometry was used to analyze the decomposition pattern of the title compound. The FT-IR spectrum ofthe vapour phase and the infrared spectra of CDFA in protic and aprotic solvents were recorded. Potential energy surfaceswere studied by theoretical calculations performed at the density functional theory level (PBEPBE and B3LYP methods)using the 6-31G*, 6-31þG*, 6-311þG**, aug-cc-pVDZ, and aug-cc-pVTZ basis sets