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Title: Theoretical study of the gas-phase decomposition of neutral -amino acid ethyl esters. Part 2 - Elimination of ethyl picolinate and ethyl 1-methylpipecolinate
Journal: J. Phys. Org. Chem.
Volume: 16
Page(s): 166 - 174
Year: 2003
Reference type: Journal article
Squib: 2003NOT/QUI166-174
Reaction:
2-Pyridinecarboxylic acid ethyl ester → C2H4 + Pyridine + CO2
Reaction order:
1
Temperature:
673
K
Rate expression:
3.98x1013 [s-1] e-209800 [J/mole]/RT
Category: Theory
Data type:
Other theoretical
Pressure dependence:
None reported
Comments:
Parameters calculated at the MP2/6-311+G(2d,p)//MP2/6-31G(d) level of theory using the GAUSSIAN 98 program suite. Geometries of reactants and transition states are reported but the pertinent information regarding vibrational frequencies, moments, and symmetry numbers is not provided.
The authors suggest decomposition proceeds via a two step mechanism with an initial molecular elimination reaction to give ethene and 2-pyridinecarboxylic acid (picolinic acid) followed by rapid decomposition of the latter compound to pyridine and CO2.
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