CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Scaled quantum mechanical force fields for the peroxynitrates. I. Acetyl peroxynitrate and Trifluoroacetyl peroxynitrate.
Autor/es:
ANGELINA C. CORONEL; LIS E. FERNÁNDEZ; EDUARDO L. VARETTI
Revista:
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Editorial:
WILEY-V C H VERLAG GMBH
Referencias:
Año: 2010 vol. 636 p. 524 - 524
ISSN:
0044-2313
Resumen:
     The vibrational properties of acetyl peroxynitrate, CH3C(O)OONO2 (PAN) and trifluoroacetyl peroxynitrate, CF3C(O)OONO2 (FPAN) were studied by means of density functional theory (DFT) methods. The previously available experimental data and assignments for these compounds were compared with the theoretical results and revised, and a complete description of  the 23 normal modes of vibration observed for each molecule is proposed. The  assignments were used in the definition of scaled quantum mechanics (SQM) force fields for such molecules. In addition, the internal force constants were obtained as a parameter typical of each chemical bond.