Insight into the gas phase dissociation of CF<Subscript>3</Subscript>CH<Subscript>2</Subscript>I and its reactions with H and OH by first principles期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles

Authors:	Shaan?Ameer,Monika?Tomar,Pradip?Kumar?Jha,Vinay?Gupta author-information" > author-information__contact u-icon-before" > mailto:vgupta@physics.du.ac.in" title=" vgupta@physics.du.ac.in" itemprop=" email" data-track=" click" data-track-action=" Email author" data-track-label=" " >Email author author-information__orcid u-icon-before icon--orcid u-icon-no-repeat" > http://orcid.org/---" itemprop=" url" title=" View OrcID profile" target=" _blank" rel=" noopener" data-track=" click" data-track-action=" OrcID" data-track-label=" " >View author&# s OrcID profile

Affiliation:	1.Department of Physics and Astrophysics,University of Delhi,Delhi,India;2.Department of Physics, Miranda House,University of Delhi,Delhi,India;3.Department of Physics, DDU College,University of Delhi,Delhi,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 (C_p), 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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