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 J1(Se, Se)
Nuclear couplings for the Se-Se bonds, J1(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. J1(Se, Se) are calculated modeled by MeSeSeMe (1a), which shows the typical torsional...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2009-01-01
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| Series: | Bioinorganic Chemistry and Applications |
| Online Access: | http://dx.doi.org/10.1155/2009/381925 |
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