Generation
Gen 3
In this mesogen page, we summarize the calculated Generation 3 binding energy related to ortho-fluorine modification of 5CB (3-fluoro-4′- pentyl[1,1′-biphenyl]-4-carbonitrile, FCB) with the corresponding experimental results. Please note that we update the publicly available list of metal cations and anions when new publication appears and/or patenting process is finished. Details of the computational and experimental results can be found here: 10.1021/acs.chemmater.6b05430.
Mesogen Data Table
| Cation | Anion | Binding Energy | Computational Method | Experimental Anchoring | Published | References |
|---|---|---|---|---|---|---|
|
Al(3+)
|
ClO4(-)
|
-0.91
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Fe(3+)
|
ClO4(-)
|
-0.89
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Ga(3+)
|
ClO4(-)
|
-1.01
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
La(3+)
|
ClO4(-)
|
-0.66
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|
|
|
Zn(2+)
|
ClO4(-)
|
-0.48
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Homeotropic
|
Published
|