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Issue 32, 2017
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The gas-phase structure of dimethyl peroxide

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There has been a disagreement amongst experimentalists and between experimentalists and theoreticians as to the gas-phase structure of dimethyl peroxide. We have investigated this problem with high-level CCSD(T)-F12 and MRCI procedures. There can be no doubt anymore that, at the minimum of the potential energy surface, the COOC fragment has a trans-structure. The dynamical structure of the molecule can, however, be different and be explained by the very slow torsional motion. We have analysed the dynamical structure using numerical wavefunctions of the torsional motion and a fully optimized potential curve of MP2/aug-cc-pVTZ quality. Computational and all experimental results are shown to be in complete agreement. The problem that has persisted for more than thirty years, highlighted in a recent review article by Oberhammer titled “Gas phase structures of peroxides: experiments and computational problems”, has been resolved.

Graphical abstract: The gas-phase structure of dimethyl peroxide

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Article information

11 May 2017
25 Jul 2017
First published
25 Jul 2017

Phys. Chem. Chem. Phys., 2017,19, 21500-21506
Article type

The gas-phase structure of dimethyl peroxide

O. Ferchichi, N. Derbel, N. Jaidane, T. Cours and A. Alijah, Phys. Chem. Chem. Phys., 2017, 19, 21500
DOI: 10.1039/C7CP03134C

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