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

DOI: 10.1016/j.cplett.2005.06.104

A theoretical investigation of N–H⋯Odouble bond; length as m-dashP 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 View the MathML source. Experimentally measurable3hJNP values are predicted only for linear or nearly linear N–H⋯Odouble bond; length as m-dashP hydrogen bonds. Computed 2hJHPvalues appear to be too small to detect the presence of these hydrogen bonds.