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 chlorine gas 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/anie.201803194
Analyte Analysis Data Table
| 5CB | PD | PM | Cation | Anion | Computational Method | Experimental Response to 5CB | Published | References |
|---|---|---|---|---|---|---|---|---|
|
1.32
|
1.71
|
1.56
|
Ni(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
No
|
Published
|
|
|
2.66
|
Mn(2+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Yes
|
Published
|
|||
|
1.28
|
Cr(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
No
|
Published
|
|||
|
1.30
|
1.72
|
1.54
|
Al(3+)
|
ClO4(-)
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
No
|
Published
|
Analyte Analysis Experiment Table
| Published |
|---|
|
Unpublished
|