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 methyl dichlorophosphate (MDCP) 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 |
|---|---|---|---|---|---|---|---|---|
|
-0.26
|
0.11
|
-0.10
|
Al(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
0.02
|
0.30
|
0.15
|
Cd(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.10
|
0.29
|
0.14
|
Co(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.08
|
0.29
|
0.12
|
Cr(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.01
|
0.38
|
0.20
|
Cu(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.35
|
0.25
|
0.07
|
Fe(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.02
|
0.45
|
0.26
|
Ga(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.21
|
-0.08
|
-0.20
|
La(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.16
|
0.16
|
0.00
|
Mn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.04
|
0.42
|
0.27
|
Ni(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.18
|
0.06
|
-0.10
|
Sc(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.04
|
0.35
|
0.18
|
Zn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.28
|
0.13
|
-0.02
|
Al(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
0.05
|
0.25
|
0.11
|
Cd(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.12
|
0.27
|
0.11
|
Co(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.20
|
0.24
|
0.04
|
Cr(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
0.00
|
0.27
|
0.13
|
Cu(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.18
|
0.14
|
0.09
|
Fe(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.19
|
0.34
|
0.10
|
Ga(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.15
|
0.02
|
-0.09
|
La(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.10
|
0.16
|
0.02
|
Mn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.04
|
0.27
|
0.14
|
Ni(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
-0.15
|
0.12
|
0.01
|
Sc(3+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
|
|
0.01
|
0.29
|
0.15
|
Zn(2+)
|
NO3(-)
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
N/A
|
Published
|
Analyte Analysis Experiment Table
| Published |
|---|
|
Unpublished
|