期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 37, 页码 8306-8315出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b902335f
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资金
- CSIR, New Delhi
- DST [SR/S1/PC-41/2008]
- Departmental Research Support [F. 540/14/DRS/2007 (SAP-I)]
- Government of India
- DST, New Delhi [SR/S1/OC-15/2006]
- CSIR, India [01/1946/00/EMR-II]
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 (w(A)), to locate the rate-determining step in multi-step reactions.
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