volume 37, issue 15, P2519-2530 2018
DOI: 10.1021/acs.organomet.8b00301
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Abstract: Dimethylberyllium, Me2Be, is known to ignite when the neat compound is reacted with CO2. In this contribution, we present evidence from DFT and ab initio calculations demonstrating that while the two-stage gas phase carboxylation of Me2Be to yield beryllium acetate is strongly exothermic, it is not sufficiently so to result in the formation of excited states, as required by a combustion process. The reaction, however, will liberate sufficient heat to drive endothermic unimolecular decomposition reactions. In t…

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