Browsing Department of Chemistry by Subject "CDASE-scheme"

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CDASE - A reliable scheme to explain the reactivity sequence between Diels–Alder pairs

Roy, Ram Kinkar (RSC, 2010)

The reliability of the Comprehensive Decomposition Analysis of Stabilization Energy (CDASE) scheme, proposed recently (Phys. Chem. Chem. Phys., 2009, 11, 8306), has been demonstrated in the present study. Reactivity sequence ...
A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions

Roy, Ram Kinkar (RSC, 2009)

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 ...
On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) – Scheme and supermolecular approach

Roy, Ram Kinkar (Elsiever, 2012-02-06)

Complementarity of the recently proposed comprehensive decomposition analysis of stabilization energy (CDASE) – scheme [34] and the conventional ‘supermolecular approach’ is studied in the present article. While supermolecular ...

Now showing items 1-3 of 3

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