Volume 78, 1984

A theoretical interpretation of the electron spin resonance spectrum for BH4 radicals and comparison with results for CH +4 radical cations

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.

Article information

Article type
Paper

Faraday Discuss. Chem. Soc., 1984,78, 121-133

A theoretical interpretation of the electron spin resonance spectrum for BH4 radicals and comparison with results for CH+4 radical cations

T. A. Claxton, T. Chen, M. C. R. Symons and C. Glidewell, Faraday Discuss. Chem. Soc., 1984, 78, 121 DOI: 10.1039/DC9847800121

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