cMOF Evidence Base
Computational Modelling — Synthesis, characterization and solid state electrical properties of 1-D coordination polymer of the type [CuxNi1-x(dadb) ·yH2O]n

Measurement evidence

Computational Modelling

Synthesis, characterization and solid state electrical properties of 1-D coordination polymer of the type [CuxNi1-x(dadb) ·yH2O]n · Prasad R.L., Kushwaha A., Shrivastava O.N. · Journal of Solid State Chemistry · 2012 · 471-481

3 measurement groups · 19 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Gaussian'03 D.01 geometry optimisation; B3LYP/6-311++G** for ligand; B3LYP/CEP-31G and B3LYP/LANL2DZ for metal complexes

Computed oligomer model systems · Model

Geometry optimisation of Cu2, Ni2 and CuNi dadb-bridged model complexes on a Pentium IV PC using Gaussian'03.

Temperature
not applicable
Atmosphere
not applicable
Geometry
molecular model
Context
model system
Measurement source
p003 · 2.4 Theoretical computation
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Computed Cu-O(H2O) bond lengthM-O(OH2) bond lengths in [Cu2(mu-dadb)(dadbH)2.4H2O] are 2.40 Angstrom——Text
Rounded Reported		p007 · 3.6 Theoretical computations · Fig. 6
Computed metal geometriesCu approximately square planar; Ni octahedral in CuNi/Ni models——Text
Qualitative		p007 · 3.6 Theoretical computations · Fig. 6
Computed Ni-O(H2O) bond lengthM-O(OH2) bond lengths in [Ni2(mu-dadb)(dadbH)2.4H2O] are approx 2.14 Angstrom——Text
Approximate		p007 · 3.6 Theoretical computations · Fig. 6

Equilibrium constant mole-fraction calculation for Cu(II)+Ni(II) <-> Cu(I)+Ni(III)

Complex 4 powder / pressed pellet · Powder

Annexure 1 calculation uses initial Cu(II):Ni(II) molar ratio 1:1 for complex 4 and evaluates K = 1, 10, 100, 1000.

Context
mixed-metal pristine coordination polymer; calculation supports ESR/mixed-valency interpretation.
Measurement source
p010-p013 · Annexure 1 / Details of the calculations · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated retained Cu(II) fraction 1-X/I for complex 4 at K=10001-X/I = 0.0307; z = 0.01535——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 4 at K=1000X/I = 0.9693; X = 0.48465; z = 0.01535; 1-X/I = 0.0307——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated retained Cu(II) fraction 1-X/I for complex 4 at K=1001-X/I = 0.091; z = 0.0455——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 4 at K=100X/I = 0.909; X = 0.4545; z = 0.0455; 1-X/I = 0.091——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated retained Cu(II) fraction 1-X/I for complex 4 at K=101-X/I = 0.2403; z = 0.12015——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 4 at K=10X/I = 0.7597; X = 0.37985; z = 0.12015; 1-X/I = 0.2403——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated retained Cu(II) fraction 1-X/I for complex 4 at K=11-X/I = 0.5; z = 0.25——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 4 at K=1X/I = 0.5; X = 0.25; z = 0.25; 1-X/I = 0.5——SI Table
Exact Reported		p010 · Annexure 1 · Table 1

Equilibrium constant mole-fraction calculation for Cu(II)+Ni(II) <-> Cu(I)+Ni(III)

Complex 7 powder / pressed pellet · Powder

Annexure 1 calculation uses initial Cu(II):Ni(II) molar ratio 1:15 for complex 7 and evaluates K = 1, 10, 100, 1000.

Context
mixed-metal pristine coordination polymer; calculation supports ESR inactivity/Cu(I)-rich interpretation.
Measurement source
p010-p012 · Annexure 1 / Details of the calculations · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated retained Cu(II) fraction 1-X/I for complex 7 at K=10001-X/I = 7.2e-05; z = 4.46e-06——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 7 at K=1000X/I = 0.999928; X = 0.0624955; z = 4.46e-06; 1-X/I = 7.2e-05——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated retained Cu(II) fraction 1-X/I for complex 7 at K=1001-X/I = 0.00072; z = 4.5e-05——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 7 at K=100X/I = 0.99928; X = 0.062455; z = 4.5e-05; 1-X/I = 0.00072——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated retained Cu(II) fraction 1-X/I for complex 7 at K=101-X/I = 0.00704; z = 0.00044——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 7 at K=10X/I = 0.99296; X = 0.06206; z = 0.00044; 1-X/I = 0.00704——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated retained Cu(II) fraction 1-X/I for complex 7 at K=11-X/I = 0.0625; z = 0.00391——SI Table
Exact Reported		p010 · Annexure 1 · Table 1
Calculated Cu(I) fraction X/I for complex 7 at K=1X/I = 0.9375; X = 0.05859; z = 0.00391; 1-X/I = 0.0625——SI Table
Exact Reported		p010 · Annexure 1 · Table 1