Computational Modelling — In Situ Oxidation of Pyridyl-Dihydrobenzoimidazoquinazoline and the Synthesis of a Highly Luminescent Cd(II) Coordination Polymer: A Promising Candidate for Mutagenic Nitroaromatic Detection and Device Fabrication

Measurement evidence

Computational Modelling

In Situ Oxidation of Pyridyl-Dihydrobenzoimidazoquinazoline and the Synthesis of a Highly Luminescent Cd(II) Coordination Polymer: A Promising Candidate for Mutagenic Nitroaromatic Detection and Device Fabrication · Bairy G., Das P., Dutta B. et al. · Inorganic Chemistry · 2023 · 12773-12782

1 measurement group · 5 results

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

Gaussian 09 DFT-B3LYP; LanL2MB basis for Cd; TDDFT; GaussSum orbital analysis

Density functional theory

Computational model of compound 1 · Model

Geometry of 1 optimised using single-crystal coordinate parameters; orbital energies and theoretical band gap calculated.

Context: model
Measurement source: p003 / journal page 12775 · Theoretical Calculations · Table S4; Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
compound 1 HOMO energy	-2.99 eV	—	—	Text Exact Reported	p005 / journal page 12777 · Sensing Property toward NAEs · Table S4
compound 1 LUMO energy	-0.14 eV	—	—	Text Exact Reported	p005 / journal page 12777 · Sensing Property toward NAEs · Table S4
theoretical band gap	2.85 eV	—	—	Text Exact Reported	p006 / journal page 12778 · Electrical Characterization · Figure 6b
TNP HOMO energy	-4.32 eV	—	—	Text Exact Reported	p005 / journal page 12777 · Sensing Property toward NAEs · Figure 5
TNP LUMO energy	-1.59 eV	—	—	Text Exact Reported	p005 / journal page 12777 · Sensing Property toward NAEs · Figure 5