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Reaction of Dialkyltin Methoxide with Carbon Dioxide Relevant to the Mechanism of Catalytic Carbonate Synthesis

โœ Scribed by Choi, Jun-Chul; Sakakura, Toshiyasu; Sako, Takeshi

Book ID
120326723
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
75 KB
Volume
121
Category
Article
ISSN
0002-7863

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Ab initio and density functional G2M(MP2)//B3LYP/6-311+G(d) calculations have been carried out to investigate the potential energy surface for the B + CO 2 ! BO + CO reaction. The most favorable reaction pathway has been shown to be B + CO 2 (0.0 kcal/mol) ! TS1 (19.2 kcal/mol) ! trans-BOCO ()25.1 k