The phenol to salicylic acid conversion (PTSC), also known as the Kolbe-Schmitt reaction, this reaction is very important for food preservatives and the pharmaceutical industry. Phenol reacts with sodium hydroxide to form sodium phenoxide, then carboxylates with carbon dioxide at 125°C and 100 atm to yield salicylic acid. Despite multiple research studies, mechanistic details, catalyst influences, and electronic structures remain unexplored. This study employs the use of Density Functional Theory (DFT) with B3LYP/def2-TZVP and Coupled Cluster CCSD(T) methods using ORCA software to investigate reaction pathways, transition states, and electronic properties. Geometries have been optimised with strict SCF convergence, and vibrational analyses used to confirm minima. This study provides insights into bond lengths, angles, IR spectra, and orbital distributions improve understanding of aromatic reactivity and thermodynamics, bridging experimental gaps for industrial applications.
Nikita Gusevs (Thu,) studied this question.