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

Izadyar, M ; Sharif University of Technology | 2006

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  1. Type of Document: Article
  2. DOI: 10.1016/j.chemphys.2006.09.010
  3. Publisher: 2006
  4. Abstract:
  5. 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. © 2006 Elsevier B.V. All rights reserved
  6. Keywords:
  7. 2-Pyridylacetic acid ; Asynchronous concerted mechanism ; Gas phase kinetic ; Homogeneous ; Pyrolysis ; Unimolecular reaction
  8. Source: Chemical Physics ; Volume 330, Issue 3 , 2006 , Pages 394-400 ; 03010104 (ISSN)
  9. URL: https://www.sciencedirectcom/science/article/pii/S030101040600499X