Computational Modelling — Biporous Cd(II) Coordination Polymer via in Situ Disulfide Bond Formation: Self-Healing and Application to Photosensitive Optoelectronic Device

2 measurement groups · 5 results

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

DFT/TD-DFT model of compound 1 · Model

Optimised molecular model with positive vibrational eigenvalues; HOMO-LUMO gap and MO compositions analysed.

Geometry: model
Context: compound 1 computational model
Measurement source: 8-9 · DFT Study and Theoretical Band-Gap Determination · Figure 10; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated HOMO-LUMO gap	3.7 eV	—	—	Text Rounded Reported	8 · DFT Study and Theoretical Band-Gap Determination · Figure 10
HOMO energy	-6.29 eV	—	—	SI Table Exact Reported	S6 · Table S2 · Table S2
LUMO energy	-2.59 eV	—	—	SI Table Exact Reported	S6 · Table S2 · Table S2

DFT/TD-DFT model of compound 1 · Model

TD-DFT transitions assigned from HOMO/LUMO orbitals and compared with electronic spectra.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TD-DFT transition at 281.35 nm	4.4067 eV, 281.35 nm, f = 0.0113, (47%) HOMO-4 -> LUMO+6, ILCT	—	—	SI Table Exact Reported	S7 · Table S3 · Table S3
dominant TD-DFT transition at 317.74 nmMarked as a best value within this paper	3.9021 eV, 317.74 nm, f = 0.1693, (90%) HOMO-2 -> LUMO+5, ILCT	—	—	SI Table Exact Reported	S6 · Table S3 · Table S3