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Updated: Jul 26, 2025

Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
Published on: January 19, 2016
A Multiconformational Transition State Theory Approach to OH Tropospheric Degradation of Fluorotelomer Aldehydes
1Coimbra Chemistry Centre-Institute of Molecular Sciences (CQC-IMS), Department of Chemistry, University of Coimbra, 3004-535, Coimbra, Portugal.
Abstract:
Experimental work on the OH-initiated oxidation reactions of fluorotelomer aldehydes (FTALs) strongly suggests that the respective rate coefficients do not depend on the size of the Cx F2x+1 fluoroalkyl chain. FTALs hence represent a challenging test to our multiconformer transition state theory (MC-TST) protocol based on constrained transition state randomization (CTSR), since the calculated rate coefficients should not show significant variations with increasing values of . In this work we apply the MC-TST/CTSR protocol to the cases and calculate both rate coefficients at 298.15 K with a value of cm3 molecule-1 s-1 , practically coincident with the recommended experimental value of kexp = cm3 molecule-1 s-1 . We also show that the use of tunneling corrections based on improved semiclassical TST is critical in obtaining Arrhenius-Kooij curves with a correct behavior at lower temperatures.
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