Computational theoretical study of reaction path of the unimolecular decomposition of malonic acid in the gas phase using the NEB method

Abstract:

Malonic acid is considered one of the most abundant dicarboxylic acids present in the atmosphere. Thermal decomposition of this acid produce the acetic acid and CO2 gas that represent a specie highly contaminant for the air. In this work, the thermal decomposition reaction in the gas phase of the malonic acid was evaluated using quantum-chemical calculations at the B3LYP/6-31+ G (d, p) level. The Nudged Elastic Band (NEB) method has been used to find the saddle points that correspond to the transition states. These transition states were characterized using the electron localization function (ELF) topological analysis of the electronic density. For the molecular strucutre TS1 and TS2, energetic barriers were equal to 26.9 kcal/mol and 68.6 kcal/mol, respectively. These results are consistent with the reported in other investigations.

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