Computational Modelling — Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional 3D Zn(ii)-MOF: structure, luminescence, selective and sensitive detection of Al3+ and TNP, and its semiconducting device application

Measurement evidence

Computational Modelling

Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional 3D Zn(ii)-MOF: structure, luminescence, selective and sensitive detection of Al3+ and TNP, and its semiconducting device application · Bairy G., Dey A., Dutta B. et al. · Dalton Transactions · 2022 · 13749-13761

1 measurement group · 3 results

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

DFT/TDDFT, Gaussian 09, B3LYP, LanL2DZ basis set

Density functional theory

DFT model of 1 · Model

Optimised geometry of 1; X-ray coordinates used; GaussSum orbital contributions

Geometry: model
Context: computational model of pristine 1
Measurement source: p004 · Theoretical calculations · Table S5, Fig. 6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT computed band gap	3.85 eV	—	—	Text Exact Reported	p010 · Conclusions
HOMO energy of 1	-5.99 eV	—	—	Text Exact Reported	p008 · Sensing of nitroaromatics (NAs) · Fig. 6, Table S5
LUMO energy of 1	-2.14 eV	—	—	Text Exact Reported	p008 · Sensing of nitroaromatics (NAs) · Fig. 6, Table S5