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. 2022 Nov 3;27(21):7517. doi: 10.3390/molecules27217517

Table 1.

Transmetalation paths starting from neutral heterobimetallic Cu(II)/B complexes [CuII(MeOH)n(X)(μ-OH)2B(Ph)(OH)] (3X,n), X = Cl, MeO, n = 0 or 1. ∆G (∆H) in kcal mol−1.

X, n 3X 4X TS-4X 5X
Cl, n = 1 0.0 (0.0) 9.9 (11.4) 17.2 (18.5) 0.0 (3.7)
MeO, n = 1 0.0 (0.0) 11.9 (11.8) 23.7 (22.7) 6.5 (8.5)
MeO, n = 0 0.0 (0.0) 9.5 (19.1) 18.0 (16.9) 0.6 (−3.8)