INVESTIGADORES
CUTIN Edgardo Hugo
artículos
Título:
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.
Autor/es:
IRIARTE,A.G., CUTIN, E.H., ARGUELLO, G.A.
Revista:
AUSTRALIAN JOURNAL OF CHEMISTRY
Editorial:
CSIRO PUBLISHING
Referencias:
Lugar: Melbourne; Año: 2011 vol. 64 p. 1366 - 1372
ISSN:
0004-9425
Resumen:
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 relative. Mass spectrometry was used to analyze the decomposition pattern of the title compound. The FT-IR of the vapour phase and the infrared 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.
