Calculation of the 1J(PP) angular dependence in P2H4 |
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| Authors: | J.P. Albrand H. Faucher D. Gagnaire J.B. Robert |
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| Affiliation: | Laboratoire de Chimie Organique Physique, Département de Recherche Fondamentale, Centre d''Etudes Nucléaires de Grenoble, Centre de Tri, F-38041 Grenoble Cedex, France |
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| Abstract: | Using the results obtained from an MO SCF ab initio calculation on P2H4 in four different conformations, the 1J(PP) NMR coupling constants have been calculated. The 1J(PP) values are highly dependent upon the rotational angle φ (?238.0 Hz in the eclipsed conformation, 10.9 Hz in the staggered one). The shape of the theoretical 1J(PP) plot seems to be in good agreement with experimentally measured 1J(PP) values. |
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