Theoretical study on the reaction of Ti+ with acetone and the role of intersystem crossing.

Abstract

Ti(+) is known to react with acetone (CH(3)COCH(3)) to produce TiO(+) and CH(2)CHCH(3) as products, but the detailed reaction mechanism and the most favorable reaction pathway have not yet been elucidated. Here, we investigate the doublet and quartet potential-energy surfaces associated with the gas-phase reaction between Ti(+) and acetone for three… (More)
DOI: 10.1021/jp905158j

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