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http://dx.doi.org/10.5012/bkcs.2010.31.04.953

Intramolecular Ion-Molecule Reactions within Ti+(CH3COCH3)n Heteroclusters: Oxidation Pathway via C=O Bond Activation  

Koo, Young-Mi (Department of Chemistry and Institute of Nanoscience & Tech., Wonkwang University, Iksan)
Hong, Ki-Ryong (Department of Chemistry and Chemical Institute of Functional Materials, Pusan National University)
Kim, Tae-Kyu (Department of Chemistry and Chemical Institute of Functional Materials, Pusan National University)
Jung, Kwang-Woo (Department of Chemistry and Institute of Nanoscience & Tech., Wonkwang University, Iksan)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.4, 2010 , pp. 953-958 More about this Journal
Abstract
A laser ablation-molecular beam/reflectron time-of-flight mass spectrometric technique was used to investigate the ion-molecule reactions that proceed within $Ti^+(CH_3COCH_3)_n$ heterocluster ions. The reactions of $Ti^+$ with $CH_3COCH_3$ clusters were found to be dominated exclusively by an oxidation reaction, which produced $TiO^+(CH_3COCH_3)_n$ clusters. These ions were attributed to the insertion of a $Ti^+$ ion into the C=O bond of the acetone molecule within the heteroclusters, followed by $C_3H_6$ elimination. The mass spectra also indicated the formation of minor sequences of heterocluster ions with the formulas $Ti^+(C_3H_4O)(CH_3COCH_3)_n$ and $TiO^+(OH)(CH_3COCH_3)_n$, which could be attributed to C-H bond insertion followed by $H_2$ elimination and to the sequential OH abstraction by the $TiO^+$ ion, respectively. Density functional theory calculations were carried out to model the structures and binding energies of both the association complexes and the relevant reaction products. The reaction pathways and energetics of the $TiO^+\;+\;CH_2CHCH_3$ product channel are presented.
Keywords
Ion-molecule reaction; Titanium; Acetone; Heterocluster; Density functional theory;
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