cMOF Evidence Base
Computational Modelling — Construction of a Succinate-Bridged Cd(II)-Based Two-Dimensional Coordination Polymer for Efficient Optoelectronic Device Fabrication and Explosive Sensing Application

Measurement evidence

Computational Modelling

Construction of a Succinate-Bridged Cd(II)-Based Two-Dimensional Coordination Polymer for Efficient Optoelectronic Device Fabrication and Explosive Sensing Application · Dutta B., Hazra A., Dey A. et al. · Crystal Growth and Design · 2020 · 765-776

1 measurement group · 24 results

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

Density functional theory at B3LYP/LANL2DZ level; Gaussian 09 cited

Density functional theory

DFT model of compound 1 and epNAC analytes · Model

HOMO and LUMO energies calculated for compound 1 and epNAC analytes to rationalise fluorescence quenching.

Atmosphere
computational
Geometry
model
Context
model system
Measurement source
772 · Sensing of epNACs · Figure 13; Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated HOMO-LUMO band gap (1,3-DNB)4.644 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
Calculated HOMO-LUMO band gap (3,4-DNT)4.229 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
Calculated HOMO-LUMO band gap (3,5-DNBA)4.723 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
Calculated HOMO-LUMO band gap (4-NBA)4.285 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
Calculated HOMO-LUMO band gap (4-NP)4.491 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
Calculated HOMO-LUMO band gap (compound 1)3.259 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
Calculated HOMO-LUMO band gap (NB)4.438 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
Calculated HOMO-LUMO band gap (TNP)4.208 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (1,3-DNB)-8.076 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (3,4-DNT)-7.967 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (3,5-DNBA)-8.744 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (4-NBA)-8.169 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (4-NP)-7.791 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (compound 1)-6.261 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (NB)-7.731 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
HOMO energy (TNP)-8.572 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (1,3-DNB)-3.432 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (3,4-DNT)-3.738 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (3,5-DNBA)-4.021 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (4-NBA)-3.884 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (4-NP)-3.3 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (compound 1)-3.002 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (NB)-3.293 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4
LUMO energy (TNP)Marked as a best value within this paper-4.364 eV——SI Table
Exact Reported		S8 · Table S4 · Table S4