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 paramete
Theoretical study of 31P, 31P coupling constants in cyclotriphosphazenes
✍ Scribed by Alain Fruchier; Virginie Vicente; Ibon Alkorta; José Elguero
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 94 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.1569
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✦ Synopsis
Several scalar coupling constants (mainly 31P, 31P) were calculated for 10 cyclotriphosphazenes and compared with experimental results when available. Although the experimental values cannot be reproduced, the calculated values are proportional to the experimental values. Some difficult cases, such as 19F, 19F couplings, are discussed.
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