Resumo

GONZALEZ-MARIN, Carolina et al. Theoretical study of the thermal decomposition of malonic acid in gas phase and aqueous solution. Rev Cub Quim [online]. 2019, vol.31, n.2, pp.155-173. ISSN 2224-5421.

In this work, the computational study of the thermal decomposition of malonic acid is presented. It was followed by two mechanisms, at five temperatures, in gas phase and in aqueous solution. The calculations were carried out by means of the density functional theory. The rate constant of the reaction for the studied conditions was calculated with the Eyring-Polanyi equation. The results were compared with the reported experimental values. Another type of calculation performed were the natural bond orbitals. The results obtained allowed to discuss different aspects about the proposed reaction mechanisms.

Palavras-chave : B3LYP; M05-2X; malonic acid; thermal decomposition; reaction mechanism.

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