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 dimethyl methylphosphonazte (DMMP) 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, 10.1039/c7sm01981e, 10.1021/acsami.0c05777, 10.1021/acs.chemmater.6b05430
Analyte Analysis Data Table
| 5CB | PD | PM | FCB | Cation | Anion | Computational Method | Experimental Response to 5CB | Experimental Response to PD | Experimental Response to PM | Published | References |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
-0.91
|
-0.54
|
-0.75
|
Al(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
No
|
Yes
|
Published
|
||
|
-0.45
|
-0.17
|
-0.33
|
Cd(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.59
|
-0.20
|
-0.35
|
Co(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
No
|
N/A
|
N/A
|
Published
|
||
|
-0.56
|
-0.19
|
-0.36
|
Cr(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.52
|
-0.13
|
-0.31
|
Cu(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
No
|
No
|
Published
|
||
|
-1.03
|
-0.43
|
-0.60
|
Fe(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
No
|
No
|
Published
|
||
|
-0.77
|
-0.30
|
-0.49
|
Ga(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
No
|
No
|
Published
|
||
|
-0.85
|
-0.71
|
-0.83
|
La(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
No
|
Yes
|
Published
|
||
|
-0.57
|
-0.25
|
-0.42
|
Mn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.47
|
-0.01
|
-0.17
|
Ni(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
No
|
No
|
No
|
Published
|
||
|
-0.87
|
-0.63
|
-0.79
|
Sc(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
No
|
Yes
|
Published
|
||
|
-0.48
|
-0.10
|
-0.26
|
Zn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
No
|
No
|
Published
|
||
|
-0.79
|
-0.38
|
-0.53
|
Al(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.35
|
-0.15
|
-0.28
|
Cd(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.56
|
-0.17
|
-0.32
|
Co(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
N/A
|
N/A
|
Published
|
||
|
-0.66
|
-0.23
|
-0.43
|
Cr(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.36
|
-0.09
|
-0.23
|
Cu(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.63
|
-0.32
|
-0.36
|
Fe(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
No
|
N/A
|
N/A
|
Published
|
||
|
-0.74
|
-0.22
|
-0.45
|
Ga(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.67
|
-0.50
|
-0.61
|
La(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
N/A
|
N/A
|
Published
|
||
|
-0.54
|
-0.29
|
-0.42
|
Mn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.41
|
-0.09
|
-0.22
|
Ni(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
No
|
N/A
|
N/A
|
Published
|
||
|
-0.69
|
-0.42
|
-0.53
|
Sc(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
N/A
|
N/A
|
Published
|
||
|
-0.39
|
-0.11
|
-0.26
|
Zn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Yes
|
N/A
|
N/A
|
Published
|
||
|
-1.22
|
-0.33
|
-0.50
|
-0.23
|
Al(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
Yes
|
Published
|
|
|
-0.37
|
-0.04
|
-0.08
|
Cu(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
N/A
|
No
|
No
|
Published
|
||
|
-0.66
|
-0.33
|
-0.56
|
Fe(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
No
|
Published
|
||
|
-1.17
|
-0.21
|
-0.39
|
-0.19
|
Ga(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
No
|
Published
|
|
|
-0.64
|
-0.34
|
-0.61
|
La(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
Yes
|
Published
|
||
|
-0.47
|
-0.07
|
-0.22
|
Ni(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
No
|
No
|
No
|
Published
|
||
|
-0.74
|
-0.50
|
-0.68
|
Sc(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
N/A
|
No
|
Yes
|
Published
|
||
|
-0.57
|
-0.12
|
-0.29
|
Zn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
No
|
No
|
Published
|
||
|
-0.66
|
Co(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
No
|
N/A
|
N/A
|
Published
|
||||
|
-0.41
|
Ni(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
No
|
N/A
|
N/A
|
Published
|
||||
|
-0.50
|
-0.67
|
Zn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
N/A
|
N/A
|
Published
|
|||
|
-0.57
|
-0.53
|
La(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
N/A
|
N/A
|
Published
|
|||
|
-0.66
|
Co(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
N/A
|
N/A
|
Published
|
||||
|
-0.40
|
0.16
|
Fe(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
No
|
N/A
|
N/A
|
Published
|
Analyte Analysis Experiment Table
| Cation | Published |
|---|---|
|
Unpublished
|
|
|
Al(3+)
|
Unpublished
|
|
Fe(3+)
|
Unpublished
|
|
Ga(3+)
|
Unpublished
|
|
La(3+)
|
Unpublished
|
|
Zn(2+)
|
Unpublished
|
|
Cd(2+)
|
Unpublished
|
|
Co(2+)
|
Unpublished
|
|
Cr(3+)
|
Unpublished
|
|
Cu(2+)
|
Unpublished
|
|
Mn(2+)
|
Unpublished
|
|
Ni(2+)
|
Unpublished
|
|
Sc(3+)
|
Unpublished
|