Generation
Gen 2
In this Analyte Analysis Page, we summarize the calculated Generation 2 (Explicit Solvent Model) displacement energy (in eV; 1 eV = 96.5 kJ/mol) of dimethylmethylphosphonate (DMMP) to 4′-n-pentyl-4-biphenylcarbonitrile (5CB) with the corresponding experimental results. Details of the computational and experimental results can be found here: 10.1038/ncomms13338
Analyte Analysis Data Table
| 5CB | FCB | Cation | Computational Method | Experimental Response to 5CB | Experimental Response to FCB | Published | References |
|---|---|---|---|---|---|---|---|
|
-1.00
|
-1.12
|
Al(2+)
|
CBS-QB3
|
Yes
|
N/A
|
Published
|
|
|
-0.74
|
Cu(2+)
|
CBS-QB3
|
Yes
|
N/A
|
Published
|
Analyte Analysis Experiment Table
| Cation | Published |
|---|---|
|
Al(2+)
|
Unpublished
|
|
Ag(0)
|
Unpublished
|
|
Be(1+)
|
Unpublished
|
|
Ca(1+)
|
Unpublished
|
|
Cd(1+)
|
Unpublished
|
|
Co(1+)
|
Unpublished
|
|
Co(2+)
|
Unpublished
|
|
Cr(2+)
|
Unpublished
|
|
Cu(1+)
|
Unpublished
|
|
Fe(1+)
|
Unpublished
|
|
Fe(2+)
|
Unpublished
|
|
Ga(2+)
|
Unpublished
|
|
Ge(1+)
|
Unpublished
|
|
Ge(3+)
|
Unpublished
|
|
La(2+)
|
Unpublished
|
|
Mg(1+)
|
Unpublished
|
|
Mn(1+)
|
Unpublished
|
|
Na(0)
|
Unpublished
|
|
Ni(1+)
|
Unpublished
|
|
Pb(1+)
|
Unpublished
|
|
Sc(2+)
|
Unpublished
|
|
Ti(2+)
|
Unpublished
|
|
Ti(3+)
|
Unpublished
|
|
V(1+)
|
Unpublished
|
|
V(2+)
|
Unpublished
|
|
V(3+)
|
Unpublished
|
|
V(4+)
|
Unpublished
|
|
Zn(1+)
|
Unpublished
|