Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577644 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
The Fermi contact terms corresponding to 3hJNP and 2hJHP for complexes involving N-Hâ¯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-Hâ¯OP hydrogen bonds. Computed 2hJHP values appear to be too small to detect the presence of these hydrogen bonds.
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Authors
Ibon Alkorta, José Elguero, Janet E. Del Bene,