Computational Modelling — Three-Dimensional-Coordination Polymer of Zn(II)-Carboxylate: Structural Elucidation, Photoelectrical Conductivity, and Biological Activity

Measurement evidence

Computational Modelling

Three-Dimensional-Coordination Polymer of Zn(II)-Carboxylate: Structural Elucidation, Photoelectrical Conductivity, and Biological Activity · Chandra A., Das M., Pal K. et al. · ACS Omega · 2019 · 17649-17661

1 measurement group · 7 results

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

DFT/TDDFT; Gaussian 09; B3LYP; LanL2DZ; GaussSum

Density functional theory

DFT model of compound 1 · Model

SCXRD coordinates used for ppmh and compound 1; B3LYP/B3LYP optimised geometries; positive vibrational eigenvalues checked.

Geometry: molecular/coordination-unit model
Context: pristine framework model with ligand models
Measurement source: 17658 · Experimental Section, Computational Method · Figure 11; Tables S3-S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO energy differenceMarked as a best value within this paper	3.21 eV	—	—	Text Exact Reported	17654 · Results and Discussion, DFT Computation and the Band Gap · Figure 11
DFT HOMO energy, compound 1	-6.44 eV	—	—	SI Table Exact Reported	S10 · Supporting Information · Table S4
DFT LUMO energy, compound 1	-3.23 eV	—	—	SI Table Exact Reported	S10 · Supporting Information · Table S4
TDDFT/solid-state UV-vis transition wavelength, compound 1	experimental 396 nm; theoretical 378.00 nm; f = 0.4749; HOMO -> LUMO+1, 48.15%	—	—	SI Table Exact Reported	S9 · Supporting Information · Table S3
DFT HOMO-LUMO energy difference for H2bdc	4.88 eV	—	—	Text Exact Reported	17654 · Results and Discussion, DFT Computation and the Band Gap · Figure 11
DFT HOMO-LUMO energy difference for ppmh	3.97 eV	—	—	Text Exact Reported	17654 · Results and Discussion, DFT Computation and the Band Gap · Figure 11
TDDFT/solid-state UV-vis transition wavelength, ppmh	experimental 378 nm; theoretical 332.53 nm; f = 0.7436; HOMO -> LUMO, 49.56%	—	—	SI Table Exact Reported	S9 · Supporting Information · Table S3