Boron, nitrogen, and fluorine nuclear quadrupole coupling and the electronic structure of the boron-nitrogen single bond
✍ Scribed by J Olliges; A Lötz; J Voitländer; H Barfuss; G Bohnlein; F Gubitz; W Ittner; G Lanzendorfer; W Kreische; B Roseler
- Publisher
- Elsevier Science
- Year
- 1986
- Weight
- 543 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0022-2364
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## Abstract On the basis of the famous staggered biphenalenyl diradical π dimer **1**, the eclipsed biphenalenyl (**1 a**), with no centrosymmetry, was obtained by rotating a layer of **1** by 60° around its central axis. Furthermore, the central carbon atoms of **1** and **1 a** were substituted b
The electronic structure cf 'X3+ BS has been investigated by ab-initio SCF crilculations using both GTO and ST0 basis sets. The computed bond length and hyperfine coupling constants are compared uVith experimental data. ## I. Jntroduction Boron monosulphide (BS) is one of the few diatomic radical