Computational Modelling — Coordination environments and π-conjugation in dense lithium coordination polymers

Measurement evidence

Computational Modelling

Coordination environments and π-conjugation in dense lithium coordination polymers · Tominaka S., Yeung H.H.-M., Henke S. et al. · CrystEngComm · 2016 · 398-406

1 measurement group · 1 results

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

DFT geometry optimisation with CASTEP, PBE-GGA

Density functional theory

Compound 2 pale yellow blocks · Single Crystal

2,3-dicarboxyanthraquinone molecule in cubic unit cell a = 15 Å

Context: linker reference for compound 1/2 bond-length comparison
Measurement source: p002 · Other analyses · Fig. 2f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT reference structure for 23dcaqH2	CASTEP PBE-GGA optimised molecule in cubic unit cell a = 15 Å	—	—	Text Exact Reported	p002 · Other analyses · Fig. 2f