Computational Modelling — 2D Cd(II)-MOF of Pyridyl-Imidazoquinazoline: Structure, Luminescence, and Selective Detection of TNP and Fabrication of Semiconducting Devices

Measurement evidence

Computational Modelling

2D Cd(II)-MOF of Pyridyl-Imidazoquinazoline: Structure, Luminescence, and Selective Detection of TNP and Fabrication of Semiconducting Devices · Bairy G., Dey A., Dutta B. et al. · Crystal Growth and Design · 2022 · 3138-3147

1 measurement group · 6 results

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

DFT/TDDFT with Gaussian 09; B3LYP/LanL2DZ; GaussSum orbital analysis

Density functional theory

CP 1 acetonitrile dispersion for fluorescence sensing · Unknown

X-ray coordinates of CP 1 used in computation; optimized CP 1 and TNP geometries used for MO energy comparison.

Geometry: model system based on CP 1 and TNP
Context: computational support for pristine CP 1 sensing
Measurement source: p004 / article p.3141 · Theoretical Calculations · Figure 5 / Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CP 1/TNP HOMO energy difference	3.01 eV	—	—	Text Rounded Reported	p006 / article p.3143 · Sensing Property Toward NAEs · Figure 5 / Table S4
CP 1/TNP LUMO energy difference	1.22 eV	—	—	Text Rounded Reported	p006 / article p.3143 · Sensing Property Toward NAEs · Figure 5 / Table S4
CP 1 HOMO energy	-5.79 eV	—	—	Text Rounded Reported	p006 / article p.3143 · Sensing Property Toward NAEs · Figure 5 / Table S4
TNP HOMO energy	-8.80 eV	—	—	Text Rounded Reported	p006 / article p.3143 · Sensing Property Toward NAEs · Figure 5 / Table S4
CP 1 LUMO energy	-3.63 eV	—	—	Text Rounded Reported	p006 / article p.3143 · Sensing Property Toward NAEs · Figure 5 / Table S4
TNP LUMO energy	-4.85 eV	—	—	Text Rounded Reported	p006 / article p.3143 · Sensing Property Toward NAEs · Figure 5 / Table S4