Theoretical study of the reaction mechan
โ
Chih-Hao Chin; Alexander M. Mebel; Der-Yan Hwang
๐
Article
๐
2003
๐
Elsevier Science
๐
English
โ 231 KB
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