A. G. Iriarte, E. Cutín, M. Erben
Mar 11, 2008
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Journal
Vibrational Spectroscopy
Abstract
Abstract The infrared and Raman spectra of N -trifluoroacetyl-phosphoramidic acid dichloride [CF 3 C(O)NHP(O)Cl 2 ] and N -trichloroacetyl-phosphoramidic acid dichloride [CCl 3 C(O)NHP(O)Cl 2 ] in the solid phase have been recorded and interpreted. Quantum chemical calculations were performed with ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The vibrational spectra and theoretical calculations show a dimeric form (CF 3 C(O)NHP(O)Cl 2 ) with C i symmetry (C O double bond in anti position with respect to the P O double bond) in agreement with reported X-ray diffraction studies. Also, a dimeric form is proposed for CCl 3 C(O)NHP(O)Cl 2 . A tentative assignment of the observed bands for these molecules is discussed. 1 H, 13 C, 19 F and 31 P NMR chemical shifts are reported.