Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase
International Journal of Computational and Theoretical Chemistry
Volume 7, Issue 1, June 2019, Pages: 56-64
Received: Feb. 2, 2019; Accepted: Mar. 19, 2019; Published: Apr. 29, 2019
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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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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.
Ion-molecule Reaction, Titanium, 1,1,1-Trifluoroacetone, Mass Spectrometry
To cite this article
Dababrata Paul, Kiryong Hong, Md. Mostafizur Rahman, Shishir Kanti Pramanik, Tae Kyu Kim, Kwang-Woo Jung, Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase, International Journal of Computational and Theoretical Chemistry. Vol. 7, No. 1, 2019, pp. 56-64. doi: 10.11648/j.ijctc.20190701.18
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