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. 2020 Aug 20;10(51):30796–30805. doi: 10.1039/d0ra05303a

NBO data for metal-cations in selected cyclophane–metal complexes. NC shows NBO charges of metal-cations, NEC denotes natural electronic configuration while LMCT is for ligand to metal charge transfer.

		pCp	Dp
Ga⁺	NC	0.61	0.57
	NEC	4s^1.984p^0.39	4s^1.984p^0.43
	LMCT	0.39	0.43
In⁺	NC	0.80	0.63
	NEC	5s^1.995p^0.19	5s^1.975p^0.37
	LMCT	0.20	0.37
Tl⁺	NC	0.78	0.64
	NEC	6s^1.986p^0.24	6s^1.986p^0.36
	LMCT	0.22	0.36
Ge²⁺	NC	0.96	0.97
	NEC	4s^1.994p^1.03	4s^1.984p^1.02
	LMCT	1.04	1.03
Sn²⁺	NC	1.16	1.37
	NEC	5s^1.995p^0.85	5s^1.985p^0.58
	LMCT	0.84	0.63
Pb²⁺	NC	1.26	1.40
	NEC	6s^1.996p^0.73	6s^1.986p^0.55
	LMCT	0.74	0.60
As³⁺	NC	0.97	0.92
	NEC	4s^1.994p^2.06	4s^1.984p^2.07
	LMCT	2.03	2.08
Sb³⁺	NC	1.29	1.66
	NEC	5s^1.995p^1.71	5s^1.985p^1.28
	LMCT	1.71	1.34
Bi³⁺	NC	1.37	1.78
	NEC	6s^1.996p^1.62	6s^1.986p^1.16
	LMCT	1.63	1.22