Generation
Gen 3
In this Analyte Analysis Page, we summarize the calculated Generation 3 (Neutral Anion Model) displacement free energy (in eV; 1 eV = 96.5 kJ/mol) of water to 4′-n-pentyl-4-biphenylcarbonitrile (5CB), pyrimidine-containing mesogen (5-(4-pentylphenyl)-pyrimidine, PM), and pyridine-containing mesogen (4-(4-pentylphenyl)-pyridine, PD) with the corresponding experimental results. Details of the computational and experimental procedures can be found here: 10.1002/adfm.201703581.
Analyte Analysis Data Table
| 5CB | PD | PM | Cation | Anion | Computational Method | Experimental Response to 5CB | Experimental Response to PD | Experimental Response to PM | Published | References |
|---|---|---|---|---|---|---|---|---|---|---|
|
-0.09
|
0.33
|
0.15
|
Al(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
No
|
Published
|
|
|
0.09
|
0.41
|
0.37
|
Cu(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
|
|
0.12
|
0.45
|
0.23
|
Fe(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
|
|
0.10
|
0.55
|
0.37
|
Ga(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
|
|
0.09
|
0.39
|
0.12
|
La(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
No
|
Published
|
|
|
0.12
|
0.52
|
0.36
|
Ni(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
|
|
0.37
|
0.60
|
0.43
|
Sc(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
No
|
Published
|
|
|
0.25
|
0.70
|
0.53
|
Zn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|