A theoretical interpretation of the electron spin resonance spectrum for BH4 radicals and comparison with results for CH + 4 radical cations
- 1 January 1984
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Discussions of the Chemical Society
- Vol. 78, 121-133
- https://doi.org/10.1039/dc9847800121
Abstract
Exposure of sodium borohydride to 60Co γ-rays at 77 K gave a novel radical identified as BH4 from its e.s.r. spectrum. This is dominated by a large hyperfine coupling (ca. 105 G) to two protons, but smaller couplings to two other protons and a boron atom were also detected. The proton hyperfine coupling constants are surprisingly similar to those for the recently identified CH+ 4 radical, which also has C2v symmetry. These results are strongly supported by ab initio calculations which confirm that such a distortion is most favourable.Keywords
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