Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418460 | Journal of Molecular Structure: THEOCHEM | 2006 | 6 Pages |
Abstract
The reaction of yttrium (2D) with ketene (H2CCO) examined recently in crossed molecular beam experiments has been studied at B3LYP and CCSD (T) level. After the formations of different Ï-complexes with Y binding to CCO, CC and CO sites, respectively, several reaction channels are open. Two possible H-elimination pathways have been identified and they were found to correlate with singlet ground state and triplet excited state product, 1YCHCO and 3YCHCO, respectively. Three possible H2-elimination pathways have been identified, and the calculation results indicate that the two concerted pathways can be competing processes at low energy, while the step-wise mechanism needs higher collision energy. The experimentally observed products YCCO were found to exist in two different forms (cyclic and linear). The calculated barrier of Y insertion into CC bond leading to the dominant product YCH2 at low collision energy in CMB study is only 2Â kcal/mol and the potential energy surface of this reaction is flat. In addition, the insertion of Y into CO bond was also identified, but this reaction is correlated to the product (vinylidene H2CC) with excited state, agreeing with the fact that the formation of YO+H2CC was not observed in experiment.
Related Topics
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Physical and Theoretical Chemistry
Authors
Taohong Li, Weixian Cheng, Jisong Liu, Xiaoguang Xie, Huai Cao,