在这项工作中，通过计算研究了苯甲酰甲酸的热分解，包括两种不同机制的脱羧反应和另一种用于化合物脱羰的反应。使用气相和水溶液中的 PBE 官能团和 6-311+G(d,p) 基组。对过渡态进行建模，计算每个反应的动力学和热力学参数，并通过分析维伯格键指数沿反应坐标跟踪键的演化。与一步脱羧和脱羰反应相比，最初提出的用于丙酮酸分解的两步脱羧机理被发现是苯甲酰甲酸在气相中的可能机理。

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In this work, the thermal decomposition of benzoylformic acid was studied computationally, including the decarboxylation reaction by two different mechanisms and an additional one for the decarbonylation of the compound. The PBE functional and 6-311+G(d,p) basis set in the gas phase and the aqueous solution were used. Transition states were modeled, kinetic and thermodynamic parameters were calculated for each reaction, and bonds evolution were tracked along the reaction coordinate by analysis of Wiberg bond indices. Two-step decarboxylation mechanism, initially proposed for the decomposition of pyruvic acid was found to be a probable mechanism for benzoylformic acid in gas phase, compared to the one-step decarboxylation and decarbonylation reaction.