Table 1. Formal charge binding energies and metal charges.

Men+	BEPhCN	qf	BEDMMP	qf	BEDMMP–BEPhCN	Disp. (Calc)*	Disp. (Exp)†	Agreement‡
Al3+	−24.69	1.03	−19.82	1.74	4.87	No	Yes	No
Fe3+	−20.31	1.60	−19.63	1.51	0.68	No	Yes	No
La3+	−8.56	2.32	−10.15	2.35	−1.59	Yes	Yes	Yes
Cd2+	−6.49	1.22	−7.33	1.39	−0.84	Yes	No	No
Co2+	−6.88	0.87	−7.72	1.22	−0.84	Yes	No	No
Cu2+	−9.88	0.81	−8.52	1.31	1.36	No	Yes	No
Ni2+	−7.66	0.86	−8.26	1.23	−0.60	Yes	No	No
Zn2+	−6.81	1.34	−8.17	1.27	−1.36	Yes	No	No
Ag+	−2.21	0.73	−2.27	0.79	−0.06	No	No bind	No
Na+	−1.41	0.83	−1.71	0.89	−0.30	Yes	No bind	No

Binding energy [eV] and final metal charge (q_f) for the minimum energy structures of Meⁿ⁺–PhCN and Meⁿ⁺–DMMP using the formal charge approach. Agreement regarding displacement events between theory and the original experiments was only seen in one of ten cases. After the follow-up experiments, agreement regarding displacement increased to three of ten cases (due to displacement of 5CB from Cd and Zn in the follow-up experiments).

^*Computed displacement of PhCN by DMMP.

^†Experimental displacement of PhCN by DMMP, from previous studies¹¹.

^‡Agreement between computed and experimental displacement. ‘No bind' indicates no homeotropic anchoring of the liquid crystal to the metal cation. Displacement is assumed to occur when BE_DMMP−BE_PhCN<−0.20 eV.