International Journal of Computational and Theoretical Chemistry

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Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase

Received: 02 February 2019    Accepted: 19 March 2019    Published: 29 April 2019
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Abstract

Gas-phase ion-molecule reactions of Ti+ with 1,1,1-trifluoroacetone were studied by laser ablation/molecular-beam method and density function theory calculations. In the reaction of the Ti+ ions with acetone, Ti+ ion insertion into the C=O bond is the preferred decomposition pathway and produce TiO+ predominantly. Substitution of CH3 in acetone molecule with electronegative CF3 group greatly alters the reaction pathway, which is confirmed from TiF2+ and TiO+ observations by mass spectrometry. This is interpreted as the dominant reaction channels via Ti+ insertions into C–F and C=O bonds of trifluoroacetone molecule. In addition, geometries and energies of the intermediates and transition states involved in two pathways are located by DFT calculations. On the basis of these results, two pathways are considered as competitive and the most favorable pathway proceeds via Ti+ induced C–F bond activation processes.

DOI 10.11648/j.ijctc.20190701.18
Published in International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1, June 2019)
Page(s) 56-64
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Ion-molecule Reaction, Titanium, 1,1,1-Trifluoroacetone, Mass Spectrometry

References
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Author Information
  • Department of Chemistry, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh

  • Center for Gas Analysis, Division of Chemical and Medical Metrology, Korea Research Institute of Standards and Science, Daejeon, Republic of Korea

  • Department of Chemistry, Shahjalal University of Science and Technology, Sylhet, Bangladesh

  • Department of Chemistry, Shahjalal University of Science and Technology, Sylhet, Bangladesh

  • Department of Chemistry and Chemistry Institute of Functional Materials, Pusan National University, Busan, Republic of Korea

  • Department of Chemistry and Institute of Nanoscience & Technology, Wonkwang University, Iksan, Chonbuk, Republic of Korea

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  • APA Style

    Dababrata Paul, Kiryong Hong, Md. Mostafizur Rahman, Shishir Kanti Pramanik, Tae Kyu Kim, et al. (2019). Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase. International Journal of Computational and Theoretical Chemistry, 7(1), 56-64. https://doi.org/10.11648/j.ijctc.20190701.18

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    ACS Style

    Dababrata Paul; Kiryong Hong; Md. Mostafizur Rahman; Shishir Kanti Pramanik; Tae Kyu Kim, et al. Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase. Int. J. Comput. Theor. Chem. 2019, 7(1), 56-64. doi: 10.11648/j.ijctc.20190701.18

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    AMA Style

    Dababrata Paul, Kiryong Hong, Md. Mostafizur Rahman, Shishir Kanti Pramanik, Tae Kyu Kim, et al. Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase. Int J Comput Theor Chem. 2019;7(1):56-64. doi: 10.11648/j.ijctc.20190701.18

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  • @article{10.11648/j.ijctc.20190701.18,
      author = {Dababrata Paul and Kiryong Hong and Md. Mostafizur Rahman and Shishir Kanti Pramanik and Tae Kyu Kim and Kwang-Woo Jung},
      title = {Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {7},
      number = {1},
      pages = {56-64},
      doi = {10.11648/j.ijctc.20190701.18},
      url = {https://doi.org/10.11648/j.ijctc.20190701.18},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijctc.20190701.18},
      abstract = {Gas-phase ion-molecule reactions of Ti+ with 1,1,1-trifluoroacetone were studied by laser ablation/molecular-beam method and density function theory calculations. In the reaction of the Ti+ ions with acetone, Ti+ ion insertion into the C=O bond is the preferred decomposition pathway and produce TiO+ predominantly. Substitution of CH3 in acetone molecule with electronegative CF3 group greatly alters the reaction pathway, which is confirmed from TiF2+ and TiO+ observations by mass spectrometry. This is interpreted as the dominant reaction channels via Ti+ insertions into C–F and C=O bonds of trifluoroacetone molecule. In addition, geometries and energies of the intermediates and transition states involved in two pathways are located by DFT calculations. On the basis of these results, two pathways are considered as competitive and the most favorable pathway proceeds via Ti+ induced C–F bond activation processes.},
     year = {2019}
    }
    

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  • TY  - JOUR
    T1  - Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase
    AU  - Dababrata Paul
    AU  - Kiryong Hong
    AU  - Md. Mostafizur Rahman
    AU  - Shishir Kanti Pramanik
    AU  - Tae Kyu Kim
    AU  - Kwang-Woo Jung
    Y1  - 2019/04/29
    PY  - 2019
    N1  - https://doi.org/10.11648/j.ijctc.20190701.18
    DO  - 10.11648/j.ijctc.20190701.18
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
    SP  - 56
    EP  - 64
    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.20190701.18
    AB  - Gas-phase ion-molecule reactions of Ti+ with 1,1,1-trifluoroacetone were studied by laser ablation/molecular-beam method and density function theory calculations. In the reaction of the Ti+ ions with acetone, Ti+ ion insertion into the C=O bond is the preferred decomposition pathway and produce TiO+ predominantly. Substitution of CH3 in acetone molecule with electronegative CF3 group greatly alters the reaction pathway, which is confirmed from TiF2+ and TiO+ observations by mass spectrometry. This is interpreted as the dominant reaction channels via Ti+ insertions into C–F and C=O bonds of trifluoroacetone molecule. In addition, geometries and energies of the intermediates and transition states involved in two pathways are located by DFT calculations. On the basis of these results, two pathways are considered as competitive and the most favorable pathway proceeds via Ti+ induced C–F bond activation processes.
    VL  - 7
    IS  - 1
    ER  - 

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