Computational Modelling — Intercatenated Coordination Polymers (ICPs) of Carboxylato Bridged Zn(II)-Isoniazid and Their Electrical Conductivity

3 measurement groups · 6 results

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

Gaussian 09 DFT/TDDFT; B3LYP; 6-31G(d) for C/H/N; LanL2DZ pseudopotential basis for Zn; GaussSum

Density functional theory

DFT model motif of 1 · Model

Geometry optimisation, vibrational frequency calculation, TDDFT singlet-singlet transitions in methanol using conductor-like polarizable continuum model.

Atmosphere: computational
Geometry: coordination motif from single-crystal coordinates
Context: model of pristine framework
Measurement source: main p.3 · Theoretical Calculation · Figure 11; SI Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO gap of 1Marked as a best value within this paper	3.93 eV	—	—	Text Rounded Reported	main p.1 · Abstract · Figure 11; SI Tables S1-S2
DFT LUMO and HOMO energies of 1	LUMO -2.75 eV; HOMO -6.68 eV	—	—	SI Table Exact Reported	SI p.10 · Table S2 · Table S2

Gaussian 09 DFT/TDDFT; B3LYP; 6-31G(d) for C/H/N; LanL2DZ pseudopotential basis for Zn; GaussSum

Density functional theory

DFT model motif of 2 · Model

Geometry optimisation, vibrational frequency calculation, TDDFT singlet-singlet transitions in methanol using conductor-like polarizable continuum model.

Atmosphere: computational
Geometry: coordination motif from single-crystal coordinates
Context: model of pristine framework
Measurement source: main p.3 · Theoretical Calculation · Figure 11; SI Tables S3-S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO gap of 2	4.45 eV	—	—	Text Rounded Reported	main p.1 · Abstract · Figure 11; SI Tables S3-S4
DFT LUMO and HOMO energies of 2	LUMO -2.66 eV; HOMO -7.11 eV	—	—	SI Table Exact Reported	SI p.11 · Table S4 · Table S4

Gaussian 09 DFT/TDDFT; B3LYP; 6-31G(d) for C/H/N; LanL2DZ pseudopotential basis for Zn; GaussSum

Density functional theory

DFT model motif of 3 · Model

Geometry optimisation, vibrational frequency calculation, TDDFT singlet-singlet transitions in methanol using conductor-like polarizable continuum model.

Atmosphere: computational
Geometry: coordination motif from single-crystal coordinates
Context: model of pristine framework
Measurement source: main p.3 · Theoretical Calculation · Figure 11; SI Tables S5-S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO gap of 3	4.26 eV	—	—	Text Rounded Reported	main p.1 · Abstract · Figure 11; SI Tables S5-S6
DFT LUMO and HOMO energies of 3	LUMO -2.73 eV; HOMO -6.99 eV	—	—	SI Table Exact Reported	SI p.12-SI p.13 · Table S6 · Table S6