Bagaria, Priyanka ; Saha, Soumen ; Murru, Siva ; Kavala, Veerababurao ; Patel, Bhisma K. ; Roy, Ram Kinkar (2009) A Comprehensive Decomposition Analysis of Stabilization Energy (CDASE) and its application in locating the rate-determining step of multi-step reactions Physical Chemistry Chemical Physics, 11 (37). pp. 8306-8315. ISSN 1463-9076
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Official URL: http://pubs.rsc.org/en/content/articlelanding/2009...
Related URL: http://dx.doi.org/10.1039/B902335F
Abstract
Stabilization energy, as proposed by Parr and Pearson (J. Am. Chem. Soc., 1983, 105, 7512) is decomposed into fragments. When the donor is not a perfect one and both the donor and the acceptor are ordinary organic molecules this decomposition is shown to provide energy fragments which, individually, can be correlated to the reaction rate of that particular step. It is shown how these different energy fragments can be used, together with the global electrophilicity value of the acceptor (wA), to locate the rate-determining step in multi-step reactions.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 113934 |
| Deposited On: | 30 Apr 2018 12:06 |
| Last Modified: | 30 Apr 2018 12:06 |
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