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Theoretical study of the mechanism for C-H bond activation in spin-forbidden reaction between Ti+and C2H4

✍ Scribed by LingLing Lv; XinWen Liu; Kun Yuan; XiaoFang Wang; YongCheng Wang

Book ID
107348830
Publisher
SP Science China Press
Year
2009
Tongue
English
Weight
727 KB
Volume
52
Category
Article
ISSN
1674-7291

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The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.