Ion-Molecule Reaction of Ti<sup>+</sup> Ion with Trifluoroacetone in the Gas Phase

Dababrata Paul; Kiryong Hong; Md. Mostafizur Rahman; Shishir Kanti Pramanik; Tae Kyu Kim; Kwang-Woo Jung

doi:doi:10.11648/j.ijctc.20190701.18

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

Dababrata Paul, Kiryong Hong, Md. Mostafizur Rahman, Shishir Kanti Pramanik, Tae Kyu Kim, Kwang-Woo Jung

Published in International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)

Received: 2 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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)
DOI	10.11648/j.ijctc.20190701.18
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), 2019. Published by Science Publishing Group

Keywords

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

References

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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://article.sciencepublishinggroup.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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Author Information

Dababrata Paul

Department of Chemistry, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh
Kiryong Hong

Center for Gas Analysis, Division of Chemical and Medical Metrology, Korea Research Institute of Standards and Science, Daejeon, Republic of Korea
Md. Mostafizur Rahman

Department of Chemistry, Shahjalal University of Science and Technology, Sylhet, Bangladesh
Shishir Kanti Pramanik

Department of Chemistry, Shahjalal University of Science and Technology, Sylhet, Bangladesh
Tae Kyu Kim

Department of Chemistry and Chemistry Institute of Functional Materials, Pusan National University, Busan, Republic of Korea
Kwang-Woo Jung

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://article.sciencepublishinggroup.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}
}

Copy | Download

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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