Article ID Journal Published Year Pages File Type
9577644 Chemical Physics Letters 2005 4 Pages PDF
Abstract
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 H2PO2-. Experimentally measurable 3hJNP values are predicted only for linear or nearly linear N-H⋯OP hydrogen bonds. Computed 2hJHP values appear to be too small to detect the presence of these hydrogen bonds.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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