Bibliographic Details
| Title: |
DFT Study on the Mechanism of the Activation and Cleavage of CO2by (NHC)CuEPh3(E = Si, Ge, Sn). |
| Authors: |
Alireza Ariafard1, Nigel J. Brookes1, Robert Stranger1, Brian F. Yates1 |
| Source: |
Organometallics. Mar2011, Vol. 30 Issue 6, p1340-1349. 10p. |
| Subject Terms: |
*DENSITY functionals, *REACTION mechanisms (Chemistry), *ACTIVATION (Chemistry), *SCISSION (Chemistry), *CARBON dioxide, *COPPER compounds, *ELECTROPHILES |
| Abstract: |
Density functional theory has been used to investigate the mechanism of the activation and cleavage of CO2by the complexes (NHC)CuEPh3(E = Si, Ge, Sn). Our results show that both the CuâE and EâC(Ph) bonds are capable of activating and cleaving CO2. The reactivity of the CuâE bond toward CO2activation decreasesas E becomes heavier, while the reactivity of the EâC(Ph) bond toward CO2activation increasesas E becomes heavier. The higher electron-releasing capability of (NHC)Cu compared to the EPh3group causes the EPh3group to serve as a nucleophile (not an electrophile). [ABSTRACT FROM AUTHOR] |
|
Copyright of Organometallics is the property of American Chemical Society and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Academic Search Complete |
