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]
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 De...
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Veröffentlicht in: | Vibrational spectroscopy 2008-03, Vol.46 (2), p.107-114 |
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Hauptverfasser: | , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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. |
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ISSN: | 0924-2031 1873-3697 |
DOI: | 10.1016/j.vibspec.2007.08.007 |