Calculation of the 1J(PP) angular dependence in P2H4
作者： J.P. Albrand , H. Faucher , D. Gagnaire , J.B. Robert
DOI: 10.1016/0009-2614(76)80030-9
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摘要: Abstract Using the results obtained from an MO SCF ab initio calculation on P 2 H 4 in four different conformations, 1 J (PP) NMR coupling constants have been calculated. The values are highly dependent upon rotational angle φ (−238.0 Hz eclipsed conformation, 10.9 staggered one). shape of theoretical plot seems to be good agreement with experimentally measured values.
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