Synthesis, spectroscopic characterization and theoretical calculations of ClF2CC(O)NPCl3 ([chloro(difluor)acetyl]phosphorimidic trichloride)
作者： Ana G. Iriarte , Edgardo H. Cutin , Gustavo A. Argüello
DOI: 10.1016/J.SAA.2013.09.113
关键词:
摘要: The synthesis of [chloro(difluor)acetyl]phosphorimidic trichloride (ClF2CC(O)NPCl3), together with a tentative assignment the vibrational, NMR and mass spectra, are reported. Quantum chemical calculations (MP2 B3LYP methods 6-311+G(d) 6-311+G(2df,p) basis sets) predict three stable conformers in gas phase (syn, gauche anti, defined according to rotation around both ClCCN CCNP dihedral angles). However, only single C1 symmetry conformer is observed liquid phase, possessing CO double bond synperiplanar orientation respect PN bond, ClC distorted from plane by CC(O)NP entity. A Natural Bond Orbital (NBO) analysis was carried out for title compound related molecules order provide an explanation about electronic properties.
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