Chemical Physics Letters, Vol.412, No.1-3, 97-100, 2005
A theoretical investigation of N-H center dot center dot center dot O=P hydrogen bonds through N-15-P-3 1 and H-1-P-31 coupling constants
The Fermi contact terms corresponding to (3h)J(NP) and (2h)J(HP) for complexes involving N-H center dot center dot center dot 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 (3h)J(NP) values are predicted only for linear or nearly linear N-H center dot center dot center dot O=P hydrogen bonds. Computed (2h)J(HP) values appear to be too small to detect the presence of these hydrogen bonds. (c) 2005 Elsevier B.V. All rights reserved.