Generation
Gen 3
In this mesogen page, we summarize the calculated Generation 3 (Neutral Anion Model) binding free energy (in eV; 1 eV = 96.5 kJ/mol) related to pyridine-containing mesogen (4-(4-pentylphenyl)-pyridine, PD) with the corresponding experimental results. Please note that we update the publicly available list of metal cations and anions when new publication appears and/or patenting process is finished. Details of the computational and experimental procedures can be found here: 10.1002/adfm.201703581, 10.1021/acsami.0c05777
Mesogen Data Table
| Cation | Anion | Binding Energy | Computational Method | Experimental Anchoring | Published | References |
|---|---|---|---|---|---|---|
|
Al(3+)
|
ClO4(-)
|
-0.80
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Cd(2+)
|
ClO4(-)
|
-1.12
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Co(2+)
|
ClO4(-)
|
-1.17
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Cr(3+)
|
ClO4(-)
|
-0.82
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Cu(2+)
|
ClO4(-)
|
-0.95
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Fe(3+)
|
ClO4(-)
|
-0.94
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Ga(3+)
|
ClO4(-)
|
-1.00
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
La(3+)
|
ClO4(-)
|
-1.00
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Mn(2+)
|
ClO4(-)
|
-1.15
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Ni(2+)
|
ClO4(-)
|
-1.31
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Sc(3+)
|
ClO4(-)
|
-1.00
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Zn(2+)
|
ClO4(-)
|
-1.28
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Homeotropic
|
Published
|
|
|
Al(3+)
|
NO3(-)
|
-0.34
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Cd(2+)
|
NO3(-)
|
-0.80
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Co(2+)
|
NO3(-)
|
-0.87
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Cr(3+)
|
NO3(-)
|
-0.44
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Cu(2+)
|
NO3(-)
|
-0.66
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Fe(3+)
|
NO3(-)
|
-0.71
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Ga(3+)
|
NO3(-)
|
-0.55
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
La(3+)
|
NO3(-)
|
-0.80
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Mn(2+)
|
NO3(-)
|
-0.90
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Ni(2+)
|
NO3(-)
|
-0.99
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Sc(3+)
|
NO3(-)
|
-0.84
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Zn(2+)
|
NO3(-)
|
-0.94
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
||
|
Al(3+)
|
ClO4(-)
|
-0.82
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Cu(2+)
|
ClO4(-)
|
-0.83
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Fe(3+)
|
ClO4(-)
|
-0.75
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Ga(3+)
|
ClO4(-)
|
-0.99
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
La(3+)
|
ClO4(-)
|
-1.15
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Ni(2+)
|
ClO4(-)
|
-1.44
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Sc(3+)
|
ClO4(-)
|
-1.00
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Zn(2+)
|
ClO4(-)
|
-1.29
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|