Measurement evidence
Synthesis, characterization, and solid state electrical conductivity of coordination polymers with copper and zinc · Prasad R.L., Kushwaha A. · Journal of Coordination Chemistry · 2012 · 4230-4244
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Model 2 prime, Cu2(mu-dadb)(dadbH)2 · Model
Anhydrous Cu2(mu-dadb)(dadbH)2 model derived from B3LYP/cep-31g and then B3LYP/lanl2dz geometry.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Model 2 HOMO-LUMO gap | 2.23 eV | — | — | Text Exact Reported | p013 / 4241 · 3.7 |
| Model 2 net unpaired electrons per Cu | 1.0672 per Cu(II) | — | — | Text Exact Reported | p011 / 4239 · 3.5 |
Model 3 prime, Zn2(mu-dadb)(dadbH)2 · Model
Zn2(mu-dadb)(dadbH)2 model.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Model 3 HOMO-LUMO gap | 2.47 eV | — | — | Text Exact Reported | p013 / 4241 · 3.7 |
Model 4 prime, CuZn(mu-dadb)(dadbH)2 · Model
CuZn(mu-dadb)(dadbH)2 model.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Model 4 HOMO-LUMO gap | 2.29 eV | — | — | Text Exact Reported | p013 / 4241 · 3.7 |
| Model 4 net unpaired electrons per Cu | 1.1005 per Cu(II) | — | — | Text Exact Reported | p011 / 4239 · 3.5 |
| Model 4 computed metal geometry | tetrahedral around Zn(II) ions and square-planar around Cu(II) ion | — | — | Text Qualitative | p009 / 4237 · 3.5 |