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Voltammetric study of the reaction of the 2-cyanophenoxide anion with carbon dioxide in dimethylformamide

โœ Scribed by Forryan, Claire L.; Wain, Andrew J.; Brennan, Colin; Compton, Richard G.


Book ID
120030684
Publisher
Royal Society of Chemistry
Year
2004
Tongue
English
Weight
550 KB
Volume
6
Category
Article
ISSN
1463-9076

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Theoretical study of the reaction mechan
โœ Chih-Hao Chin; Alexander M. Mebel; Der-Yan Hwang ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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