Synthesis, RMN, Mass, Infrared and Raman studies of ClF2CC(O)NHP(O)Cl2, Dichlorphosphorilchlorodifluoracetimide

A.G. IRIARTE; S.E. ULIC; J.L. JIOS; K. GHOLIVAND; C.O. DELLA VÉDOVA

JOURNAL OF MOLECULAR STRUCTURE

Año: 2008 vol. 886 p. 66 - 71

0022-2860

The synthesis of a new carbacylamidophosphate compound, [chloro(difluoro)acetyl]phosphoramidic acid dichloride (ClF2CC(O)NHP(O)Cl2), is reported along with their FTIR, Raman and mass spectra. The experimental and theoretical vibrational spectra were used to perform a tentative assignment of the observed bands. Quantum chemical calculations were realized with ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti reported along with their FTIR, Raman and mass spectra. The experimental and theoretical vibrational spectra were used to perform a tentative assignment of the observed bands. Quantum chemical calculations were realized with ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti reported along with their FTIR, Raman and mass spectra. The experimental and theoretical vibrational spectra were used to perform a tentative assignment of the observed bands. Quantum chemical calculations were realized with ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti reported along with their FTIR, Raman and mass spectra. The experimental and theoretical vibrational spectra were used to perform a tentative assignment of the observed bands. Quantum chemical calculations were realized with ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti reported along with their FTIR, Raman and mass spectra. The experimental and theoretical vibrational spectra were used to perform a tentative assignment of the observed bands. Quantum chemical calculations were realized with ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti 2CC(O)NHP(O)Cl2), is reported along with their FTIR, Raman and mass spectra. The experimental and theoretical vibrational spectra were used to perform a tentative assignment of the observed bands. Quantum chemical calculations were realized with ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in anti ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (C=O double bond in antianti position with respect to the P=O double bond). The simulation of the potential energy surface was performed varying the dihedral angles ö (Cl-C-C-N) and ƒçƒnƒvC-C-N-P) using HF and B3LYP methods. The harmonic vibrations obtained by all theoretical methods are in good agreement with the experimental results. 1H, 13C and 31P NMR were also reported. were also reported. were also reported. were also reported. were also reported. using HF and B3LYP methods. The harmonic vibrations obtained by all theoretical methods are in good agreement with the experimental results. 1H, 13C and 31P NMR were also reported. were also reported. were also reported. were also reported. were also reported. using HF and B3LYP methods. The harmonic vibrations obtained by all theoretical methods are in good agreement with the experimental results. 1H, 13C and 31P NMR were also reported. were also reported. were also reported. were also reported. were also reported. using HF and B3LYP methods. The harmonic vibrations obtained by all theoretical methods are in good agreement with the experimental results. 1H, 13C and 31P NMR were also reported. were also reported. were also reported. were also reported. were also reported. using HF and B3LYP methods. The harmonic vibrations obtained by all theoretical methods are in good agreement with the experimental results. 1H, 13C and 31P NMR were also reported. were also reported. were also reported. were also reported. were also reported. ƒçƒnƒvC-C-N-P) using HF and B3LYP methods. The harmonic vibrations obtained by all theoretical methods are in good agreement with the experimental results. 1H, 13C and 31P NMR were also reported. were also reported. were also reported. were also reported. were also reported. 1H, 13C and 31P NMR were also reported.