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The through-space transmission of 31P-31P coupling constants

โœ Scribed by A. C. Diz; R. H. Contreras; M. A. Natiello; H. O. Gavarini

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
467 KB
Volume
6
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Inner projections of the polarization propagator (IPPP) are used to study several features of the throughspace transmission of 31P-31P coupling constants. Cis-l,2-diphosphinoethylene is chosen as a model compound. INDO ground state wave functions are used, including two different second-row parameterizations. Results obtained with a phosphorus spd basis set are also presented. It is found that the overlap of phosphorus lone-pairs constitute an efficient coupling pathway. Results are discussed in terms of experimental values for similar compounds taken from the literature. Theoretical predictions are in line with experimental trends.

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