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

Add time:07/21/2019    Source:sciencedirect.com

A combination of the experimental and theoretical study was carried out on the reaction mechanism associated with the pyrolysis of 2-pyridylacetic acid in the gas phase. Methylpyridine and carbon dioxide were analyzed as the products, using a static system over the 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 homogeneous, unimolecular and proceeds through a concerted mechanism. Theoretical studies at the B3LYP level using the 6-31G∗ basis set confirmed an asynchronous concerted mechanism for the reaction. Computed kinetic and activation parameters are in good agreement with the experimental one.

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