Intramolecular ion-molecule reactions within Ti + (CH 3 COCH 3 ) n heteroclusters

Oxidation pathway via C=O bond activation

Young Mi Koo, Kryong Hong, Tae Kyu Kim, Kwang Woo Jung

Research output: Contribution to journalArticle

3 Citations (Scopus)

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 3 COCH 3 ) n heterocluster ions. The reactions of Ti + with CH 3 COCH 3 clusters were found to be dominated exclusively by an oxidation reaction, which produced TiO + (CH 3 COCH 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 3 H 6 elimination. The mass spectra also indicated the formation of minor sequences of heterocluster ions with the formulas Ti + (C 3 H 4 O)(CH 3 COCH 3 ) n and TiO + (OH)(CH 3 COCH 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 2 CHCH 3 product channel are presented.

Original languageEnglish
Pages (from-to)953-958
Number of pages6
JournalBulletin of the Korean Chemical Society
Volume31
Issue number4
DOIs
Publication statusPublished - 2010 Apr 20

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Chemical activation
Ions
Oxidation
Molecules
Molecular beams
Laser ablation
Acetone
Binding energy
Reaction products
Density functional theory
Association reactions

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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title = "Intramolecular ion-molecule reactions within Ti + (CH 3 COCH 3 ) n heteroclusters: Oxidation pathway via C=O bond activation",
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 3 COCH 3 ) n heterocluster ions. The reactions of Ti + with CH 3 COCH 3 clusters were found to be dominated exclusively by an oxidation reaction, which produced TiO + (CH 3 COCH 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 3 H 6 elimination. The mass spectra also indicated the formation of minor sequences of heterocluster ions with the formulas Ti + (C 3 H 4 O)(CH 3 COCH 3 ) n and TiO + (OH)(CH 3 COCH 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 2 CHCH 3 product channel are presented.",
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Intramolecular ion-molecule reactions within Ti + (CH 3 COCH 3 ) n heteroclusters : Oxidation pathway via C=O bond activation. / Koo, Young Mi; Hong, Kryong; Kim, Tae Kyu; Jung, Kwang Woo.

In: Bulletin of the Korean Chemical Society, Vol. 31, No. 4, 20.04.2010, p. 953-958.

Research output: Contribution to journalArticle

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