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DFT Calculations on the Role of Base in the Reaction between CO 2 and Monoethanolamine

✍ Scribed by Shim, Jae-Goo; Kim, Jun-Han; Jhon, Young H.; Kim, Jaheon; Cho, Kwang-Hwi


Book ID
121248431
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
937 KB
Volume
48
Category
Article
ISSN
0888-5885

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DFT and ab initio calculations on two re
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## Abstract Reaction enthalpies and barrier heights of the reactions CF~3~Br + H β†’ CF~3~ + HBr {reaction (1)} and CF~3~CHFCF~3~ + H β†’ CF~3~CFCF~3~ + H~2~ {reaction (2)} have been calculated at the near state‐of‐the‐art __ab initio__ level, and also by employing the B3LYP, BH&HLYP, BB1K, MPW1K, MPWB