## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor
Indirect nuclear spin–spin coupling in tetrachlorotetraborane(4) and halogenated polyhedral phospha- and arsaboranes
✍ Scribed by Willi Keller; Wolfgang Haubold; Bernd Wrackmeyer
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 90 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
The linewidths of 10 B NMR signals of tetrachlorotetraborane (1), measured at various temperatures, indicate that there are weak scalar 11 B-10 B interactions. Selective homonuclear 11 Bf 11 Bg decoupling experiments confirmed previous signal assignments and improved the resolution of 11 B NMR spectra (by simplifying the complex spin systems) of closo-diheteroboranes 1,2-P 2 B 4 Cl 4 (2), 1,2-P 2 B 4 Br 4 (3) and 1,2-AsPB 4 Cl 4 (4) and the icosahedral closo-diheteroboranes 1,7-P 2 B 10 Cl 10 ( 6) and 1,7-P 2 B 10 Br 10 (7). This allowed the determination of coupling constants 1 J 31 P, 11 B of the order of 27-39 Hz, significantly smaller than for known non-halogenated parent compounds. The 11 B and 31 P NMR spectra of 2, measured at 60 °C, allowed the determination of 1 J 31 P, 31 B D 100 š 3 Hz by simulation.
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