Chemical reactivity of Ti+ ion within Ti+(CH 2FCH2OH)n clusters

Kyu Kim Tae, Young Mi Koo, Woon Jung Dong, Kwang Woo Jung

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The ion-molecule reactions that proceed inside Ti+(CH 2FCH2OH)n heterocluster ions were studied using a laser ablation-molecular beam/reflectron time-of-flight mass spectrometric technique. The mass spectra exhibit a major sequence of cluster ions with the formula Ti+(OCH2CH2F)m(CH 2FCH2OH)n (m = 1, 2), which is attributed to sequential insertions of Ti+ into the O-H bond of ethanol molecules within the heteroclusters, followed by H elimination. The TiO+ and TiFOH+ ions produced from the reactions of Ti+ with CH2FCH2OH are interpreted as arising from insertion of Ti+ into the C-O bond, followed by C2H5F and C2H4 elimination, respectively. The observation of Ti +(H2O)(CH2FCH2OH)n ions is attributed to the insertion of Ti+ ions into the C-O bond in the ethanol molecules, leading to a β-H atom transfer and CH2CHF elimination. This reaction pathway presumably plays an important role as the cluster size increases. Ab initio calculations on the complexes of Ti + with CH2FCH2OH molecules show that the minimum energy structure is that in which Ti+ is attached to the O and F atoms of fluorinated ethanol, forming a five-membered ring. The formation mechanisms and reaction energetics of the observed heterocluster ions are discussed.

Original languageEnglish
Pages (from-to)2183-2188
Number of pages6
JournalBulletin of the Korean Chemical Society
Issue number11
Publication statusPublished - 2008 Nov 20

All Science Journal Classification (ASJC) codes

  • Chemistry(all)


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