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Carbon dioxide interaction with pentacarbonylhydridochromate(1-): theoretical study of the thermodynamic aspects

โœ Scribed by Bo, C.; Dedieu, A.

Book ID
126018694
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
796 KB
Volume
28
Category
Article
ISSN
0020-1669

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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