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 sarin (GB) 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 |
|---|---|---|---|---|---|---|---|---|
|
-0.66
|
-0.29
|
-0.50
|
Al(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.22
|
0.06
|
-0.09
|
Cd(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.46
|
-0.07
|
-0.22
|
Co(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.31
|
0.06
|
-0.11
|
Cr(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.32
|
0.07
|
-0.11
|
Cu(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.68
|
-0.08
|
-0.25
|
Fe(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.42
|
0.04
|
-0.14
|
Ga(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.46
|
-0.32
|
-0.44
|
La(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.44
|
-0.12
|
-0.29
|
Mn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.32
|
0.13
|
-0.02
|
Ni(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.56
|
-0.31
|
-0.48
|
Sc(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.39
|
0.00
|
-0.16
|
Zn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.51
|
-0.10
|
-0.25
|
Al(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.21
|
-0.01
|
-0.14
|
Cd(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.39
|
0.00
|
-0.15
|
Co(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.45
|
-0.02
|
-0.22
|
Cr(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.18
|
0.10
|
-0.04
|
Cu(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.44
|
-0.12
|
-0.17
|
Fe(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.43
|
0.09
|
-0.14
|
Ga(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.39
|
-0.21
|
-0.33
|
La(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.33
|
-0.08
|
-0.22
|
Mn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.21
|
0.10
|
-0.03
|
Ni(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.53
|
-0.26
|
-0.37
|
Sc(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.22
|
0.06
|
-0.09
|
Zn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|