Computational Modelling — Photodimerization of a 1D Ladder Polymer through Single-Crystal to Single-Crystal Transformation Has an Effect on Electrical Conductivity

2 measurement groups · 6 results

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

Computational model of compound 1 · Model

Electronic structure calculation for compound 1; band gap estimated as ELUMO - EHOMO.

Geometry: model system
Context: computational model of compound 1
Measurement source: p002 and p005 / article pp.4058 and 4061 · Theoretical Calculation; Theoretical Studies · Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT band gapMarked as a best value within this paper	3.52 eV	—	—	Text Rounded Reported	p005 / article p.4061 · Results and Discussion - Theoretical Studies · Figure 4
DFT HOMO energy	-5.87 eV	—	—	Figure Axis Exact Reported	p005 / article p.4061 · Figure 4 · Figure 4
DFT LUMO energy	-2.35 eV	—	—	Figure Axis Exact Reported	p005 / article p.4061 · Figure 4 · Figure 4

Computational model of compound 2 · Model

Electronic structure calculation for compound 2; band gap estimated as ELUMO - EHOMO.

Geometry: model system
Context: computational model of compound 2
Measurement source: p002 and p005 / article pp.4058 and 4061 · Theoretical Calculation; Theoretical Studies · Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT band gap	3.77 eV	—	—	Text Rounded Reported	p005 / article p.4061 · Results and Discussion - Theoretical Studies · Figure 4
DFT HOMO energy	-6.21 eV	—	—	Figure Axis Exact Reported	p005 / article p.4061 · Figure 4 · Figure 4
DFT LUMO energy	-2.44 eV	—	—	Figure Axis Exact Reported	p005 / article p.4061 · Figure 4 · Figure 4