CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Spectroscopic and Theoretical Studies of Trichlorophosphazotrifluoroacetyl, CF3C(O)NPCl3 and Trichlorophosphazotrichloroacetyl,
Autor/es:
AG IRIARTE,; CUT├ŹN, E.H.; SONIA ELIZABETH ULIC; JIOS, J.L.; DELLA VEDOVA, CO
Revista:
VIBRATIONAL SPECTROSCOPY
Referencias:
Lugar: Estados Unidos; Año: 2007 vol. 43 p. 290 - 290
ISSN:
0924-2031
Resumen:
FTIR, Raman and NMR spectra of N-trichlorophosphazotrifluoroacetyl, CF3C(O)NPCl3 (1) and N-trichlorophosphazotrichloroacetyl, CCl3C(O)NPCl3 (2) were obtained. The experimental data are compared with results of ab initio and density functional theory (DFT) calculations. According the theoretical studies the main conformer for both molecules possesses Cs symmetry (C O bond syn respect to the N P bond). The preference of the syn conformation has been rationalized based on the natural bond orbital formalism. The vibrational spectra of 1 in the liquid phase and 2 in the solid phase are in good agreement with theoretical results.