. 2016 Nov 2;7:13338. doi: 10.1038/ncomms13338

Table 2. Reduced charge binding energies and metal charges.

Me^(n-1)+	BE_PhCN	q_f	BE_DMMP	q_f	BE_DMMP–BE_PhCN	Disp. (Calc)^*	Disp. (Exp)^†	Agreement^‡
Al²⁺	−7.45	1.36	−8.60	1.36	−1.15	Yes	Yes	Yes
Fe²⁺	−5.70	1.58	−8.08	1.37	−2.38	Yes	Yes	Yes
La²⁺	−4.06	1.77	−5.20	1.64	−1.14	Yes	Yes	Yes
Cd⁺	−1.91	0.74	−2.27	0.77	−0.36	Yes	No	No
Co⁺	−2.51	0.83	−2.54	0.61	−0.03	No	No	Yes
Cu⁺	−2.56	0.77	−2.81	0.70	−0.25	Yes	Yes	Yes
Ni⁺	−2.56	0.77	−2.78	0.67	−0.22	Yes	No	No
Zn⁺	−2.23	0.64	−2.79	0.67	−0.56	Yes	No	No
Ag⁰	−0.08	−0.05	−0.17	−0.04	−0.09	No bind	No bind	Yes
Na⁰	−0.19	−0.13	−0.44	−0.14	−0.25	No bind	No bind	Yes

Binding energy [eV] and final metal charge (q_f) for the minimum energy structures of Meⁿ⁺–PhCN and Meⁿ⁺–DMMP using the reduced charge approach. Agreement regarding displacement events between theory and experiment was initially seen in seven of ten cases, as shown below. After the follow-up experiments, agreement regarding displacement increased to nine of ten cases (due to displacement of 5CB from Cd and Zn in the follow-up experiments). Further, the disagreement in the Ni case arises from only a very small difference (0.02 eV) between the displacement energy and the adopted energy threshold for the displacement event.

^*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.