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Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in (1) J(Se, Se)
Nuclear couplings for the Se-Se bonds, (1) J(Se, Se), are analyzed on the basis of the molecular orbital (MO) theory. The values are calculated by employing the triple ζ basis sets of the Slater type at the DFT level. (1) J(Se, Se) are calculated modeled by MeSeSeMe (1a), which shows the typical tor...
| Autores principales: | , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Hindawi Publishing Corporation
2009
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2723728/ https://www.ncbi.nlm.nih.gov/pubmed/19680451 http://dx.doi.org/10.1155/2009/381925 |