cMOF Evidence Base
Computational Modelling — Enhancement of Electrical Conductivity due to Structural Distortion from Linear to Nonlinear Dicarboxylato-Bridged Zn(II) 1D-Coordination Polymers

Measurement evidence

Computational Modelling

Enhancement of Electrical Conductivity due to Structural Distortion from Linear to Nonlinear Dicarboxylato-Bridged Zn(II) 1D-Coordination Polymers · Naskar K., Sil S., Sahu N. et al. · Crystal Growth and Design · 2019 · 2632-2641

2 measurement groups · 16 results

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

DFT/TD-DFT: B3LYP; Gaussian 09/GaussView; 6-31G(d) for C,H,N,O; LanL2DZ ECP for Zn; TD-DFT in DMSO CPCM

Density functional theory

Compound 1 B3LYP/TD-DFT model · Model

X-ray-coordinate motif optimised without symmetry constraint; vibrational-frequency checks used to confirm local minima.

Atmosphere
in silico
Geometry
single coordination motif model
Context
compound 1 model
Measurement source
p002; article page 2633 · Theoretical Calculations · Figure 10
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT HOMO-LUMO gap3.64 eV——Figure Axis
Rounded Reported		p007; article page 2638 · DFT Computation and Band Gap · Figure 10
DFT HOMO energy-6.37 eV——Figure Axis
Rounded Reported		p007; article page 2638 · DFT Computation and Band Gap · Figure 10
DFT LUMO energy-2.73 eV——Figure Axis
Rounded Reported		p007; article page 2638 · DFT Computation and Band Gap · Figure 10
HOMO composition100% ligand——SI Table
Exact Reported		p013; SI page S13 · Table S4 · Table S4
LUMO composition100% ligand——SI Table
Exact Reported		p013; SI page S13 · Table S4 · Table S4
TD-DFT ILCT transition wavelengthHOMO-4 -> LUMO+2; lambda 256.04 nm; f 0.2110——SI Table
Rounded Reported		p013; SI page S13 · TD-DFT results · Table S5
TD-DFT ILCT transition wavelengthHOMO-5 -> LUMO+1; excitation 4.6967 eV; lambda 263.98 nm; f 0.0419——SI Table
Rounded Reported		p013; SI page S13 · Table S5 · Table S5
TD-DFT ILCT transition wavelengthHOMO-1 -> LUMO+1; lambda 335 nm; f 0.0494——SI Table
Rounded Reported		p013; SI page S13 · TD-DFT results · Table S5

DFT/TD-DFT: B3LYP; Gaussian 09/GaussView; 6-31G(d) for C,H,N,O; LanL2DZ ECP for Zn; TD-DFT in DMSO CPCM

Density functional theory

Compound 2 B3LYP/TD-DFT model · Model

X-ray-coordinate motif optimised without symmetry constraint; vibrational-frequency checks used to confirm local minima.

Atmosphere
in silico
Geometry
single coordination motif model
Context
compound 2 model
Measurement source
p002; article page 2633 · Theoretical Calculations · Figure 10
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT HOMO-LUMO gap4.23 eV——Figure Axis
Rounded Reported		p007; article page 2638 · DFT Computation and Band Gap · Figure 10
DFT HOMO energy-6.90 eV——Figure Axis
Rounded Reported		p007; article page 2638 · DFT Computation and Band Gap · Figure 10
DFT LUMO energy-2.67 eV——Figure Axis
Rounded Reported		p007; article page 2638 · DFT Computation and Band Gap · Figure 10
HOMO composition100% ligand——SI Table
Exact Reported		p016; SI page S16 · Table S6 · Table S6
LUMO composition100% ligand——SI Table
Exact Reported		p016; SI page S16 · Table S6 · Table S6
TD-DFT ILCT transition wavelengthHOMO-15 -> LUMO; excitation 5.1538 eV; lambda 240.57 nm; f 0.0203——SI Table
Rounded Reported		p016; SI page S16 · Table S7 · Table S7
TD-DFT ILCT transition wavelengthHOMO-9 -> LUMO+1; lambda 270.44 nm; f 0.0307——SI Table
Rounded Reported		p016; SI page S16 · TD-DFT results · Table S7
TD-DFT ILCT transition wavelengthHOMO-1 -> LUMO; lambda 323.41 nm; f 0.5675——SI Table
Rounded Reported		p016; SI page S16 · TD-DFT results · Table S7