Computational Modelling — Triphenylene-Bridged Trinuclear Complexes of Cu: Models for Spin Interactions in Two-Dimensional Electrically Conductive Metal-Organic Frameworks

Measurement evidence

Computational Modelling

Triphenylene-Bridged Trinuclear Complexes of Cu: Models for Spin Interactions in Two-Dimensional Electrically Conductive Metal-Organic Frameworks · Yang L., He X., Dinca M. · Journal of the American Chemical Society · 2019 · 10475-10480

2 measurement groups · 4 results

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

spin-unrestricted DFT in ORCA 4.0.0

Density functional theory

DFT cationic fragment [(Me3tacnCu)3HOTP]3+ · Model

B3LYP; def2-SVP on C/O/N/H; def2-TZVP on Cu; RIJCOSX and def2/J; crystal coordinates used as inputs; spin density calculated after geometry optimisation.

Geometry: cationic fragment
Context: model_system
Measurement source: p002 / S2 · Computational details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 1 DFT spin-density agreement	DFT agrees with magnetometry-derived spin density; O atoms have same sign of spin density as Cu atoms	—	—	Text Qualitative	p004 / article p.10478 · Figure 5
spin-density isosurface value used in Figure 5	0.0007 au	—	—	Caption Exact Reported	p005 / article p.10479 · Figure 5
magnetic orbital orientation	Cu magnetic orbitals have dx2-y2 symmetry and lie in the plane of the molecule	—	—	Text Qualitative	p004 / article p.10478 · Figure 5

spin-unrestricted DFT in ORCA 4.0.0

Density functional theory

DFT cationic fragment [(Me3tacnCu)3HITP]4+ · Model

B3LYP; def2-SVP on C/O/N/H; def2-TZVP on Cu; RIJCOSX and def2/J; crystal coordinates used as inputs; spin density calculated after geometry optimisation.

Geometry: cationic fragment
Context: model_system
Measurement source: p002 / S2 · Computational details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 2 DFT spin-density agreement	DFT agrees with magnetometry-derived spin density; N atoms have same sign of spin density as Cu atoms	—	—	Text Qualitative	p004 / article p.10478 · Figure 5