Quantum chemical theory reveals two potential pathways for BPC synthesis, indicating critical reaction enthalpy changes.
In this study, the reaction mechanism of BPC synthesis was investigated using quantum chemical theory. The Gaussian16 software was employed with the B3LYP/6-311G (d,p) method for the geometry optimization and frequency analysis of the reaction pathways. The Shemo program was used to calculate the reaction enthalpy and Gibbs free energy, and two potential reaction pathways for BPC synthesis were proposed.
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Xia et al. (2025) studied this question.
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