Theoretical Studies of the RSOO, ROSO, RSO2 and HOOS (R = H, CH3) Radicals

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Article on theoretical studies of the RSOO, ROSO, RSO2 and HOOS (R=H, CH3) radicals.

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20 p.

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Laakso, Dianna; Smith, C. E.; Goumri, Abdellatif; Rocha, John-David Ray & Marshall, Paul September 16, 1994.

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Article on theoretical studies of the RSOO, ROSO, RSO2 and HOOS (R=H, CH3) radicals.

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20 p.

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Abstract: The geometries of the radicals HSOO, HOSO, HSO2 and HOOS have been optimized at the MP2=FULL/6-31G* level, and energies obtained with Gaussian-2 theory. Internal rotations and vibrational frequencies are analyzed. The results yield values of ΔHf,298 for the four doublet radicals of 111.5, −241.4, −141.4 and 58.9 kJ mol−1, respectively. Implications for reactions of interest in combustion and atmospheric chemistry are discussed. The results are employed to derive ΔHf,0 for CH3SOO, CH3OSO and CH3SO2 of 91.8, −222.6 and −199.4 kJ mol−1, respectively. The calculated CH3SOO bond strength is in excellent accord with a recent measurement.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/0009261494008450

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  • Chemical Physics Letters, 1994, Amsterdam: Elsevier Science Ltd., pp. 377-383

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  • Publication Title: Chemical Physics Letters
  • Volume: 227
  • Issue: 4-5
  • Page Start: 377
  • Page End: 383
  • Peer Reviewed: Yes

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  • September 16, 1994

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  • Oct. 2, 2015, 9:40 a.m.

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Laakso, Dianna; Smith, C. E.; Goumri, Abdellatif; Rocha, John-David Ray & Marshall, Paul. Theoretical Studies of the RSOO, ROSO, RSO2 and HOOS (R = H, CH3) Radicals, article, September 16, 1994; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725832/: accessed December 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.