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 venomous X (VX) 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: 10.1021/acsami.0c05777
Analyte Analysis Data Table
| 5CB | PD | PM | Cation | Anion | Computational Method | Experimental Response | Published | References |
|---|---|---|---|---|---|---|---|---|
|
-0.86
|
-0.49
|
-0.70
|
Al(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.48
|
-0.20
|
-0.36
|
Cd(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.55
|
-0.15
|
-0.30
|
Co(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.56
|
-0.19
|
-0.36
|
Cr(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.45
|
-0.06
|
-0.24
|
Cu(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.82
|
-0.22
|
-0.39
|
Fe(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.75
|
-0.29
|
-0.48
|
Ga(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.69
|
-0.56
|
-0.68
|
La(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.61
|
-0.29
|
-0.46
|
Mn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.35
|
0.11
|
-0.04
|
Ni(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.82
|
-0.58
|
-0.74
|
Sc(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.57
|
-0.18
|
-0.35
|
Zn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.83
|
-0.42
|
-0.57
|
Al(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.40
|
-0.19
|
-0.33
|
Cd(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.58
|
-0.19
|
-0.34
|
Co(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.66
|
-0.23
|
-0.43
|
Cr(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.29
|
-0.02
|
-0.16
|
Cu(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.65
|
-0.33
|
-0.38
|
Fe(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.71
|
-0.18
|
-0.42
|
Ga(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.71
|
-0.53
|
-0.65
|
La(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.53
|
-0.28
|
-0.42
|
Mn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.46
|
-0.15
|
-0.28
|
Ni(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.68
|
-0.41
|
-0.53
|
Sc(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.42
|
-0.15
|
-0.29
|
Zn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
Analyte Analysis Experiment Table
| Published |
|---|
|
Unpublished
|