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 H2PO2-. 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.