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Concerning the Suzuki–Miyaura coupling reaction, we report detailed theoretical study of thermodynamic data (at the B3PW91/LANL2DZ level with polarization functions added and including dispersion force corrections) concerning each step of the catalytic cycle. In each case, we have observed a Hammett plotting of δE or δG versus σ p of substituent of various reagents, which accounts for multiple-substituent...
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