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. Author manuscript; available in PMC: 2021 Jan 27.
Published in final edited form as: Angew Chem Int Ed Engl. 2019 Dec 16;59(5):2033–2038. doi: 10.1002/anie.201912618

Table 3.

DFT Calculations on L8 and L8•CuCl2a

graphic file with name nihms-1061149-t0011.jpg
entry ligand binding
mode		 Egas phase
(kcal/mol)		 Esolvent corrected
(kcal/mol)c 		τ4’C1 τ4’C2
with CuCl2
1 L8NNO•CuCl2 0 0 0.93 0.95
2 L8NNN•CuCl2 22.5 19.5 0.86 0.85
without CuCl2b
3 relaxed L82− 0 0 0.96 0.97
4 L8NNO 18.7 13.6 0.93 0.95
5 L8NNN 39.5 30.0 0.86 0.85
(a)

Obtained using B3LYP density functional with 38% Hartree-Fock exchange.

(b)

Ligand coordination geometry was obtained by removing CuCl2 from the optimized geometry of the corresponding complex.