Spectroscopic and Theoretical Studies of Trichlorophosphazotrifluoroacetyl, CF3C(O)NPCl3 and Trichlorophosphazotrichloroacetyl,

AG IRIARTE,; CUTÍN, E.H.; SONIA ELIZABETH ULIC; JIOS, J.L.; DELLA VEDOVA, CO

VIBRATIONAL SPECTROSCOPY

Lugar: Estados Unidos; Año: 2007 vol. 43 p. 290 - 296

0924-2031

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.