INVESTIGADORES
CUTIN Edgardo Hugo
artículos
Título:
Synthesis, spectroscopic characterization and theoretical calculations of ClF2CC(O)N@PCl3 ([chloro(difluor)acetyl]phosphorimidic trichloride)
Autor/es:
ANA G. IRIARTE.; EDGARDO H. CUTIN; GUSTAVO ARGUELLO
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2014 vol. 120 p. 127 - 143
ISSN:
1386-1425
Resumen:
The synthesis of [chloro(difluor)acetyl]phosphorimidic trichloride (ClF2CC(O)N=PCl3), together with a tentative assignment of the vibrational, NMR and mass spectra, are reported. Quantum chemical calculations (MP2 and B3LYP methods with 6-311+G(d) and 6-311+G(2df,p) basis sets) predict three stable conformers in the gas phase (syn, gauche and anti, defined according to the rotation around both the ClACACAN and the CACANAP dihedral angles). However, only a single C1 symmetry conformer is observed in theliquid phase, possessing the C=O double bond in synperiplanar orientation with respect to the P=N double bond, and the ClAC bond distorted from the plane defined by the CC(O)NP entity. A Natural Bond Orbital (NBO) analysis was carried out for the title compound and related molecules in order to provide an explanation about the electronic properties.
