Generation
Gen 1
In this mesogen page, we summarize the calculated Generation 1 (Reduced Charge Model) binding energy (in eV; 1 eV = 96.5 kJ/mol) related to 4′-n-pentyl-4-biphenylcarbonitrile (5CB) with the corresponding experimental results. Please note that we update the publicly available list of metal cations when new publication appears and/or patenting process is finished. Details of the computational and experimental procedures can be found here: 10.1038/ncomms13338
Mesogen Data Table
| Cation | Binding Energy | Computational Method | Experimental Anchoring | Published | References |
|---|---|---|---|---|---|
|
Ag(0)
|
-0.08
|
B3LYP/CEP121G
|
Planar
|
Published
|
|
|
Al(2+)
|
-7.45
|
CBS-QB3
|
Homeotropic
|
Published
|
|
|
Be(1+)
|
-3.56
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Ca(1+)
|
-1.47
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Cd(1+)
|
-1.91
|
B3LYP/CEP121G
|
Homeotropic
|
Published
|
|
|
Co(1+)
|
-2.51
|
CBS-QB3
|
Homeotropic
|
Published
|
|
|
Co(2+)
|
-6.77
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Cr(2+)
|
-5.62
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Cu(1+)
|
-2.56
|
CBS-QB3
|
Homeotropic
|
Published
|
|
|
Fe(1+)
|
-2.27
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Fe(2+)
|
-5.70
|
CBS-QB3
|
Homeotropic
|
Published
|
|
|
Ga(2+)
|
-9.03
|
CBS-QB3
|
Homeotropic
|
Unpublished
|
|
|
Ge(1+)
|
-2.62
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Ge(3+)
|
-23.34
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
La(2+)
|
-4.06
|
B3LYP/CEP121G
|
Homeotropic
|
Published
|
|
|
Mg(1+)
|
-1.97
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Mn(1+)
|
-1.48
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Na(0)
|
-0.19
|
CBS-QB3
|
Planar
|
Published
|
|
|
Ni(1+)
|
-2.56
|
CBS-QB3
|
Homeotropic
|
Published
|
|
|
Pb(1+)
|
-2.24
|
B3LYP/CEP121G
|
N/A
|
Unpublished
|
|
|
Sc(2+)
|
-4.09
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Ti(2+)
|
-4.30
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Ti(3+)
|
-16.00
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
V(1+)
|
-1.87
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
V(2+)
|
-5.21
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
V(3+)
|
-18.25
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
V(4+)
|
-42.95
|
CBS-QB3
|
N/A
|
Unpublished
|
|
|
Zn(1+)
|
-2.23
|
CBS-QB3
|
Homeotropic
|
Published
|