J. Phys. Chem. A 104, 7165-7166 (2000)

DOI: 10.1021/jp001681n

4h J(31 P- 31 P) Coupling Constants through N-H + -N Hydrogen Bonds: A Comparsion of Computed ab Initio and Experimental Data

EOM-CCSD calculations have been performed to evaluate the 31P−31P coupling constant (4hJP-P) across an N−H+−N hydrogen bond in a model system. Computed 4hJP-P values were obtained as a function of distance and are in agreement with an experimentally measured value of the 31P−31P coupling constant across an N−H+−N hydrogen bond.