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. 2022 Mar 14;13(17):4770–4778. doi: 10.1039/d2sc00588c

Comparison of the σ and π interaction energies in model complexes 10a and 10b, 17a and 17b, 16a and 16b, and 18a and 18ba.

Model complex ΔEorb of L → M ΔEorb of ‖ M → L ΔEorb of ⊥ M → L
σ-Donationb π-Backdonationb π-Backdonationb
Rh–Cl 10a −32.26 −21.04 −22.89
10b −31.13 −18.10 −21.30
17a −19.91 −30.00 −33.38
17b −18.17 −30.02 −29.08
Pt–Me 16a −33.74 −8.62 −8.58
16b −32.84 −6.42 −7.11
18a −47.16 −17.55 −22.17
18b −45.02 −22.70 −18.87
a

For the corresponding deformation density plots, see Tables S22 and S23.

b

All energies are given in kcal mol−1.