| Abstract: | Some new phosphoramidates, 1–3 , and the corresponding cyclophosphazanes, 4–6 , with formula Cl2P(p‐NHC6H4CH3) 1 , Cl2P(O)(p‐NHC6H4NO2) 2 , (CH3)2NP(O)Cl(p‐NHC6H4CH3) 3 , ClP(p‐NC6H4CH3)]2 4 , ClP(O)(p‐NC6H4NO2)]2 5 , and (CH3)2NP(O)(p‐NC6H4CH3)]2 6 were synthesized and characterized by 1H, 13C, 31P NMR, IR, mass spectroscopy, and elemental analysis. A pseudo‐triplet signal was observed in the 1H NMR spectrum of molecule 6 for the N(CH3)2 protons. The A6A′ 6X2 spin system was suggested for the pseudo‐triplet pattern of 3JPNCH coupling in this molecule. Ab initio calculations were performed at the HF and B3LYP levels of theory with 6‐311G** standard basis set on the geometry of compound 6 . Also, the NMR chemical shift calculations were done to compare the computed results with the experimental ones. The calculated results are in good agreement with experimental data. © 2006 Wiley Periodicals, Inc. Heteroatom Chem 17:337–343, 2006; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20229 |
