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Updated: Feb 3, 2026

Determination of the Gas-phase Acidities of Oligopeptides
Published on: June 24, 2013
Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles
Shaan Ameer1, Monika Tomar2, Pradip Kumar Jha3
1Department of Physics and Astrophysics, University of Delhi, Delhi, 110007, India.
Abstract:
The Arrhenius kinetic parameters of dissociation reactions and reactions of CF3CH2I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (Cp), thermal stability index, and the bond dissociation energies are also determined for the CF3CH2I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF3CH2I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54 years is obtained for this molecule.
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