Vibrational studies of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(O)NHP(O)Cl 2]

• Published in: Vibrational spectroscopy Vol. 46; no. 2; pp. 107 - 114
• Main Authors: Iriarte, Ana G., Cutin, Edgardo H., Erben, Mauricio F., Ulic, Sonia E., Jios, Jorge L., Della Védova, Carlos O.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 11.03.2008
• Subjects: NMR spectra; Theoretical calculations; Vibrational spectra; Theoretical calculations; Vibrational spectra; NMR spectra
• ISSN: 0924-2031; 1873-3697
• DOI: 10.1016/j.vibspec.2007.08.007

The infrared and Raman spectra of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(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 3C(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 3C(O)NHP(O)Cl 2. A tentative assignment of the observed bands for these molecules is discussed. 1H, 13C, 19F and 31P NMR chemical shifts are reported.