Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study

Abstract

A combination of the experimental and theoretical study was carried out on the reaction mechanism associated with the pyrolysis of<br><br>2-pyridylacetic acid in the gas phase. Methylpyridine and carbon dioxide were analyzed as the products, using a static system over the<br><br>pressure range of 18–55 torr and the temperature of 541.2–583.4 K. The experimental kinetic data show that the pyrolysis process is<br><br>homogeneous, unimolecular and proceeds through a concerted mechanism. Theoretical studies at the B3LYP level using the 6-31G* basis<br><br>set confirmed an asynchronous concerted mechanism for the reaction. Computed kinetic and activation parameters are in good agreement<br><br>with the experimental one.