Chem. Phys. Lett. 412, 97-100 (2005)

Doi: 10.1016/j.cplett.2005.06.104

A theoretical investigation of N–H⋯O═P hydrogen bonds through15N–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 . Experimentally measurable3hJNP values are predicted only for linear or nearly linear N–H⋯O═P hydrogen bonds. Computed 2hJHPvalues appear to be too small to detect the presence of these hydrogen bonds.