Spectroscopic and theoretical studies of N-trichlorophosphazotrifluoroacetyl, CF<sub>3sub>C(O)NPCl<sub>3sub> and N-trichlorophosphazotrichloroacetyl, CCl<sub>3sub>C(O)NPCl<sub>3sub>

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• 作者：A.G. Iriarte ; E.H. Cutin ; S.E. Ulic ; J. Jios ; C.O. Della V&#xe9 ; dova
• 关键词：Vibrational spectra ; NMR spectra ; Quantum chemical calculations ; N-trichlorophosphazotrifluoroacetyl ; N-trichlorophosphazotrichloroacetyl
• 刊名：Vibrational Spectroscopy
• 出版年：2007
• 期刊代码：113_09242031
• 类别：ms
• 出版时间：11 March 2007
• 卷：43
• 期：2
• 页码：290-296
• 文件大小：182 K

摘要

FTIR, Raman and NMR spectra of N-trichlorophosphazotrifluoroacetyl, CF<sub>3sub>C(O)NPCl<sub>3sub> (<strong>1strong>) and N-trichlorophosphazotrichloroacetyl, CCl<sub>3sub>C(O)NPCl<sub>3sub> (<strong>2strong>) 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 C<sub>ssub> symmetry (CO bond syn respect to the NP bond). The preference of the syn conformation has been rationalized based on the natural bond orbital formalism. The vibrational spectra of <strong>1strong> in the liquid phase and <strong>2strong> in the solid phase are in good agreement with theoretical results.