Chattaraj, Pratim Kumar ; Chakraborty, Arindam ; Giri, Santanab (2009) Net electrophilicity Journal of Physical Chemistry A, 113 (37). pp. 10068-10074. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp904674x
Related URL: http://dx.doi.org/10.1021/jp904674x
Abstract
The concept of net electrophilicity (electroaccepting power relative to electrodonating power) is introduced. It provides expected trends in most cases. A net electrophilicity scale is presented. Various reactivity descriptors for 32 molecules are calculated at the B3LYP/6-311+G(d) level of theory. Profiles of net electrophilicity along the reaction paths of thermoneutral, exothermic, endothermic, and cycloaddition reactions are analyzed. Net electrophilicity often attains its minimum value for a stable state or a favorable reaction.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 6233 |
| Deposited On: | 20 Oct 2010 11:30 |
| Last Modified: | 20 Oct 2010 11:30 |
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