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| Titel: |
The E.S.R. spectra and structure of the BF˙4 radical formed in a single crystal of KBF4 |
| Auteur: |
Hasegawa, A. Ihara, H. Hayashi, M. Symons, M. C. R. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 50 (1983) nr. 6 pagina's 1273-1284 |
| Jaar: |
1983-12-20 |
| Inhoud: |
Exposure of a single crystal of KBF4 to γ-rays at 77 K gave E.S.R. spectra assigned to BF˙4 radicals. The spectra comprise a hyperfine structure due to four fluorine nuclei, two of which, F3 and F3', have small coupling constants and are equivalent in the magnetic field applied perpendicular to the b axis of the crystal. Analysis of the spectra indicate that the unpaired electron possesses an orbital composed largely of co-linear p-orbitals on the F1 and F2 atoms with which the central B atom makes a plane perpendicular to the b axis. The two p-orbitals lie in this plane, making an angle of 16° with the a axis, the dominant spin density being in the p-orbital on F1. INDO calculations support the identification of the BF˙4 radical, although perfect accordance with observed results has not been obtained. According to these calculations, the bond angle of F1, B, F2 is reduced to 50 ∼ 70°, while that of F3, B, F3' is increased to c. 120°. The B-F1 bond is long compared with the other B-F bonds, and there is incipient ·F2- formation. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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