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Calculation of the 1J(PP) angular dependence in P2H4

✍ Scribed by J.P. Albrand; H. Faucher; D. Gagnaire; J.B. Robert

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 312 KB
Volume: 38
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80030-9

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✦ Synopsis

Using the results obtained from an MO SCF ab inirio calculation on PzH4 in four different conformations, the 'J(PP) NMR coupling constants have been calculated. The 'J(PP) values are highly dependent upon the rotational angle C, (-238.0 Hz in the eclipsed conformation, 10.9 Hz in the staggered one). The shape of the theoretical 'J(PP) plot seems to be in good agreement wit@ ewperimentally measured 'J(PP) v&es.

A considerable body of experimental data shows

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