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A theoretical study of the reaction of Ti+ with propane

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Abstract

Detailed quartet and doublet potential energy surfaces for the Ti+ + C3H8 → TiC3H +6 + H2 and Ti+ + C3H8 → TiC2H +4 +  CH4 elimination reactions have been studied using density functional theory with B3LYP functional and ab initio coupled cluster CCSD(T) methods. Several H2 elimination and CH4 elimination reaction paths have been examined including the IRC following. In particular, the mechanisms involving, respectively, the H2TiC3H +6 and CH3TiHC2H +4 intermediates have been studied.

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Authors and Affiliations

  1. Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14, 50-383, Wroclaw, Poland

    Jerzy Moc

  2. Department of Chemistry, Iowa State University, Ames, IA, 50011, USA

    Mark S. Gordon

Authors
  1. Jerzy Moc
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  2. Mark S. Gordon
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Correspondence to Jerzy Moc.

Additional information

Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue.

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Moc, J., Gordon, M.S. A theoretical study of the reaction of Ti+ with propane. Theor Chem Account 120, 243–261 (2008). https://doi.org/10.1007/s00214-007-0315-5

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  • DOI: https://doi.org/10.1007/s00214-007-0315-5

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