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(A) Frontier molecular orbitals of 12 e− Pd(IPr), bent 14 e− Pd(IPr)(1), and 2,4-dichloropyridine (1). (B) The distal-selectivity of Pd/IPr-catalyzed Suzuki-coupling correlates with the difference in LUMO coefficients between the two sites (% contribution to LUMO is indicated in parentheses).15
