A theoretical investigation of N–H⋯OP hydrogen bonds through 15N–31P and 1H–31P coupling constants

The Fermi contact terms corresponding to 3hJNP and 2hJHP for complexes involving N–H⋯O–P hydrogen bonds have been calculated at the EOM-CCSD level of theory. The N–H donors in these complexes are urea or two hydrogen isocyanide molecules, and the proton acceptor is H 2 PO 2 - . Experimentally measurable 3hJNP values are predicted only for linear or nearly linear N–H⋯OP hydrogen bonds. Computed 2hJHP values appear to be too small to detect the presence of these hydrogen bonds.