cMOF Evidence Base
Computational Modelling — Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor building units

Measurement evidence

Computational Modelling

Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor building units · Takaishi S., Hosoda M., Kajiwara T. et al. · Inorganic Chemistry · 2009 · 9048-9050

1 measurement group · 15 results

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

Unrestricted B3LYP (UB3LYP) calculations in Gaussian98; MIDI+p basis set for Cu and 4-31G for other atoms

Cu[Cu(pdt)2] model structures A-C · Model

Three two-CuII model structures A-C represent J1, J2 and J3 magnetic pathways; singlet and triplet energies used with the Yamaguchi equation.

Atmosphere
not applicable
Geometry
model structures with point charges
Context
computational model of pristine framework magnetic pathways
Measurement source
9049 / p002 · Magnetic interactions · Figure S1 / Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated J1/kB magnitude-353.2 K——Text
Exact Reported		9050 / p003 · Computational magnetic interactions
Calculated J2/kB magnitude25.1 K——Text
Exact Reported		9050 / p003 · Computational magnetic interactions
Calculated J3/kB magnitude-13.6 K——Text
Exact Reported		9050 / p003 · Computational magnetic interactions
Model A singlet total energy-7519.48296478——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model A singlet <S2>0.9687——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model A triplet total energy-7519.48180442——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model A triplet <S2>2.0069——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model B singlet total energy-8579.66061371——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model B singlet <S2>1.0054——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model B triplet total energy-8579.66069320——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model B triplet <S2>2.0062——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model C singlet total energy-10700.0909259——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model C singlet <S2>1.0052——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model C triplet total energy-10700.0908829——SI Table
Exact Reported		p002 · Table S1 · Table S1
Model C triplet <S2>2.0060——SI Table
Exact Reported		p002 · Table S1 · Table S1