Generation
Gen 1
In this Analyte Analysis Page, we summarize the calculated Generation 1 (Reduced Charge Model) displacement energy (in eV; 1 eV = 96.5 kJ/mol) of dimethylmethylphosphonate (DMMP) to 4′-n-pentyl-4-biphenylcarbonitrile (5CB) and 3-fluoro-4′-pentyl[1,1′-biphenyl]-4-carbonitrile (FCB) with the corresponding experimental results. Details of the computational and experimental procedures 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 |
|---|---|---|---|---|---|---|---|
|
-0.09
|
Ag(0)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
||
|
-1.15
|
8.88
|
Al(2+)
|
CBS-QB3
|
Yes
|
N/A
|
Published
|
|
|
-1.16
|
-1.23
|
Be(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-0.36
|
Cd(1+)
|
B3LYP/CEP121G
|
No
|
N/A
|
Published
|
||
|
-0.03
|
-0.44
|
Co(1+)
|
CBS-QB3
|
No
|
N/A
|
Published
|
|
|
-1.23
|
-1.06
|
Co(2+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-1.55
|
-1.69
|
Cr(2+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-0.25
|
-0.27
|
Cu(1+)
|
CBS-QB3
|
Yes
|
N/A
|
Published
|
|
|
-0.73
|
-0.76
|
Fe(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-2.38
|
-2.02
|
Fe(2+)
|
CBS-QB3
|
Yes
|
N/A
|
Published
|
|
|
0.94
|
1.02
|
Ga(2+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-0.69
|
-0.65
|
Ge(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
0.27
|
0.24
|
Ge(3+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-1.14
|
La(2+)
|
B3LYP/CEP121G
|
Yes
|
N/A
|
Published
|
||
|
-0.70
|
-0.74
|
Mg(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-0.61
|
-0.65
|
Mn(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-0.25
|
Na(0)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
||
|
-0.22
|
-0.25
|
Ni(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Published
|
|
|
-0.55
|
Pb(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
||
|
-1.38
|
-1.20
|
Sc(2+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-1.51
|
-1.17
|
Ti(2+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
0.35
|
0.39
|
Ti(3+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-0.53
|
-0.50
|
V(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-1.19
|
-1.23
|
V(2+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
1.00
|
0.98
|
V(3+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
1.44
|
1.36
|
V(4+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
|
|
-0.56
|
-0.59
|
Zn(1+)
|
CBS-QB3
|
N/A
|
N/A
|
Published
|
|
|
-0.74
|
Cu(2+)
|
CBS-QB3
|
N/A
|
N/A
|
Unpublished
|
Analyte Analysis Experiment Table
| Cation | Published |
|---|---|
|
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Unpublished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Unpublished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
|