Experimental and Computational Investigations of the Reaction of OH with CF3I and the Enthalpy of Formation of HOI

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Article on experimental and computational investigations of the reaction of OH with CF3I and the enthalpy of formation of HOI.

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7 p.

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Berry, Rajiv; Yuan, Jessie; Misra, Ashutosh & Marshall, Paul June 11, 1998.

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  • Berry, Rajiv Wright-Patterson Air Force Base
  • Yuan, Jessie University of North Texas; Texas Instruments
  • Misra, Ashutosh University of North Texas; Air Liquide Electronics Chemicals and Services, Inc.
  • Marshall, Paul University of North Texas; Wright-Patterson Air Force Base

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Article on experimental and computational investigations of the reaction of OH with CF3I and the enthalpy of formation of HOI.

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7 p.

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Abstract: The kinetics of the reaction of hydroxyl radicals with trifluoroiodomethane were investigated by the flash photolysis−resonance fluorescence technique. A rate constant of k = 5.8 × 10-12 exp((−11.3 kJ mol-1)/RT) cm3 molecule-1 s-1 was measured over the temperature range 280−450 K with accuracy limits of 20% (450 K) to 30% (280 K). Different product channels were investigated by ab initio methods, and the dominant products are CF3 + HOI. The enthalpy of formation of hypoiodous acid was analyzed with Gaussian-2 theory, in conjunction with G2 energies for INO, ICN, ClCN, and other species. The transition state and reaction coordinate for OH + CF3I was characterized at the G2(MP2) level, and the results suggest a negligible barrier to the reverse reaction of CF3 + HOI, so that the measured forward activation energy can be used to derive ∆fH(298) (HOI) = -69.6 ± 5.4 kJ mol-1. The implications of the kinetics and thermochemistry for iodine chemistry in flames and the atmosphere are discussed, and for the range 280−2000 K a proposed rate expression is k = 2.9 × 10-16(T/K)1.5 exp(−(960 K)/T) cm3 molecule-1 s-1.

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 1998 American Chemical Society.

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  • Journal of Physical Chemistry A, 102(27), American Chemical Society, June 11, 1998, pp. 1-7

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 102
  • Issue: 27
  • Page Start: 5182
  • Page End: 5188
  • Peer Reviewed: Yes

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  • June 11, 1998

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  • Aug. 20, 2015, 9:49 p.m.

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  • Dec. 8, 2023, 2:56 p.m.

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Berry, Rajiv; Yuan, Jessie; Misra, Ashutosh & Marshall, Paul. Experimental and Computational Investigations of the Reaction of OH with CF3I and the Enthalpy of Formation of HOI, article, June 11, 1998; [Washington, D.C.]. (https://digital.library.unt.edu/ark:/67531/metadc699837/: accessed April 23, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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