Abstract
Using phosphoryl chloride as a starting material, new 1,3,2-diazaphosphorinanes with formula (1 – 6) where [X[dbnd]F (1), Cl (2), Br (3), I (4), OCH3 (5); Y[dbnd]CH3] and [X[dbnd]OCH3, Y[dbnd]H (6)] were synthesized and characterized by 1H, 13C, 31P NMR, IR spectroscopy and elemental analysis. The structures of compounds 1, 2, 5 and 6 have been determined by X-ray crystallography. Compound 1 exists as two symmetrically independent molecules in the crystalline lattice. The endocyclic nitrogen atoms in compounds 1, 1′ and 6 are very close to planar, but in 2 and 5 are distorted from planarity. These structures form two-dimensional polymeric chains through [sbnd]P[dbnd]O…H[sbnd]N[sbnd] hydrogen bonds. 1H NMR spectra of compounds 1 – 5 indicate high value 3 J(PNCH) coupling constants about 25.0 Hz which is related to H equatorial with P[sbnd]N[sbnd]C[sbnd]H torsion angle near to 180° obtained from X-ray crystallography. Ab initio quantum chemical calculations were performed with Gaussian 98 program at HF leve...
Published Version
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