Computational Modelling — Structure-directing effect of terephthalate in bridging Zn(ii)- and Cd(ii)-based coordination polymers towards application in the detection of trace quantities of Pd2+ in aqueous media and their electrical conductivities

Measurement evidence

Computational Modelling

Structure-directing effect of terephthalate in bridging Zn(ii)- and Cd(ii)-based coordination polymers towards application in the detection of trace quantities of Pd2+ in aqueous media and their electrical conductivities · Saha K., Dutta B., Das P. et al. · Dalton Transactions · 2025 · 3346-3361

2 measurement groups · 5 results

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

DFT/TDDFT using Gaussian-09, B3LYP, LanL2MB/LanL2DZ basis sets

Density functional theory

CP1 as-synthesised block-shaped yellow crystals · Single Crystal

Single-crystal coordinates/repeating coordination motif used; full polymeric network not computed.

Geometry: model based on CP1 crystallographic coordinates
Context: computational model of CP1
Measurement source: 23 · Theoretical calculations · Table S7/Fig. 9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO energy gap	3.28 eV	—	—	Text Exact Reported	10 · Electrical characterization · Fig. 9
TDDFT transition energy	3.9266 eV at theoretical wavelength 319.69 nm	—	—	SI Table Exact Reported	23 · Theoretical calculations · Table S7

DFT/TDDFT using Gaussian-09, B3LYP, LanL2MB/LanL2DZ basis sets

Density functional theory

CP2 as-synthesised yellow needle-like crystals · Single Crystal

Single-crystal coordinates/repeating coordination motif used; full polymeric network not computed.

Geometry: model based on CP2 crystallographic coordinates
Context: computational model of CP2
Measurement source: 23 · Theoretical calculations · Table S7/Fig. 9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO energy gap	3.21 eV	—	—	Text Exact Reported	10 · Electrical characterization · Fig. 9
TDDFT transition energy near 278 nm	4.4622 eV at theoretical wavelength 277.85 nm	—	—	SI Table Exact Reported	23 · Theoretical calculations · Table S7
TDDFT transition energy near 315 nm	3.9425 eV at theoretical wavelength 314.48 nm	—	—	SI Table Exact Reported	23 · Theoretical calculations · Table S7