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 ^3hJ_NP and ^2hJ_HP 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 measurable^3hJ_NP values are predicted only for linear or nearly linear N–H⋯O═P hydrogen bonds. Computed ^2hJ_HPvalues appear to be too small to detect the presence of these hydrogen bonds.