Computational Modelling — Two isostructural linear coordination polymers: The size of the metal ion impacts the electrical conductivity

2 measurement groups · 40 results

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

GAUSSIAN-09; DFT-B3LYP/LanL2DZ; TDDFT; GaussSum

Density functional theory

compound 2 single-unit DFT model · Model

Optimised single-unit model derived from single-crystal coordinates; disordered 4-spy minimally modified.

Geometry: model system
Context: computational model of pristine CP unit
Measurement source: 2 · Computational study

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO energy difference	3.82 eV	—	—	Text Rounded Reported	4 · DFT computation and band gap · Fig. 3
HOMO energy	-6.32 eV	—	—	SI Table Exact Reported	5 · DFT table · Table S4
key transition nature	HOMO-1 -> LUMO; ILCT	—	—	SI Table Qualitative	5 · DFT table · Table S4
LUMO energy	-2.5 eV	—	—	SI Table Exact Reported	5 · DFT table · Table S4
TDDFT transition 1 assignment and nature	(62%) HOMO-1 -> LUMO; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S6
TDDFT transition 1 excitation energy	3.7986	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 1 oscillator frequency	2.1531	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 1 wavelength	326.39	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 2 assignment and nature	(62%) HOMO -> LUMO+1; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S6
TDDFT transition 2 excitation energy	3.8716	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 2 oscillator frequency	0.0546	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 2 wavelength	320.24	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 3 assignment and nature	(32%) HOMO-12 -> LUMO; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S6
TDDFT transition 3 excitation energy	5.0825	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 3 oscillator frequency	0.055	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 3 wavelength	243.94	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 4 assignment and nature	(29%) HOMO -> LUMO+7; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S6
TDDFT transition 4 excitation energy	5.0921	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 4 oscillator frequency	0.0382	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6
TDDFT transition 4 wavelength	243.48	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S6

GAUSSIAN-09; DFT-B3LYP/LanL2DZ; TDDFT; GaussSum

Density functional theory

compound 1 single-unit DFT model · Model

Optimised single-unit model derived from single-crystal coordinates; disordered 4-spy minimally modified.

Geometry: model system
Context: computational model of pristine CP unit
Measurement source: 2 · Computational study

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO energy difference	3.98 eV	—	—	Text Rounded Reported	4 · DFT computation and band gap · Fig. 3
HOMO energy	-6.28 eV	—	—	SI Table Exact Reported	5 · DFT table · Table S4
key transition nature	HOMO-1 -> LUMO; ILCT	—	—	SI Table Qualitative	5 · DFT table · Table S4
LUMO energy	-2.3 eV	—	—	SI Table Rounded Reported	5 · DFT table · Table S4
TDDFT transition 1 assignment and nature	(39%) HOMO-1 -> LUMO; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S5
TDDFT transition 1 excitation energy	3.717	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 1 oscillator frequency	0.0676	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 1 wavelength	333.56	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 2 assignment and nature	(60%) HOMO -> LUMO+2; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S5
TDDFT transition 2 excitation energy	3.739	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 2 oscillator frequency	0.0218	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 2 wavelength	331.6	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 3 assignment and nature	(72%) HOMO-4 -> LUMO+1; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S5
TDDFT transition 3 excitation energy	4.7005	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 3 oscillator frequency	0.0296	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 3 wavelength	263.77	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 4 assignment and nature	(23%) HOMO-5 -> LUMO+1; ILCT	—	—	SI Table Qualitative	6 · Calculated transitions and assignment · Table S5
TDDFT transition 4 excitation energy	5.0393	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 4 oscillator frequency	0.0307	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5
TDDFT transition 4 wavelength	246.04	—	—	SI Table Exact Reported	6 · Calculated transitions and assignment · Table S5