A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions.
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.
Bagaria
Priyanka
P
Department of Chemistry, Birla Institute of Technology and Science, Rajasthan, Pilani-333031, India.
Saha
Soumen
S
Murru
Siva
S
Kavala
Veerababurao
V
Patel
Bhisma K
BK
Roy
Ram Kinkar
RK