Computational Modelling — Polyethenetetrathiolate or polytetrathiooxalate? Improved synthesis, a comparative analysis of a prominent thermoelectric polymer and implications to the charge transport mechanism

6 measurement groups · 36 results

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

DFT geometry optimisation and Polymorph packing prediction

Density functional theory

poly[Kx(Ni-ett)] DFT/MD model · Model

Gaussian 09 B3LYP/SDD(Ni)/6-31G*, IEFPCM(NMF), Polymorph/UFF packing prediction.

Atmosphere: computational
Geometry: model
Context: model system
Measurement source: 6 · Comparison of P3 and P1 · Fig. 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
packing_density	2.047 g cm^-3	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2
unit_cell_a	14.84 A	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2
unit_cell_b	11.61 A	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2
unit_cell_c	21.70 A	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2

DFT geometry optimisation and Polymorph packing prediction

Density functional theory

poly[Ni-tto] DFT/MD model · Model

Gaussian 09 B3LYP/SDD(Ni)/6-31G*, IEFPCM(NMF), Polymorph/UFF packing prediction.

Atmosphere: computational
Geometry: model
Context: model system
Measurement source: 6 · Comparison of P3 and P1 · Fig. 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
model_K_C_distance_l3	3.82 A	—	—	Caption Exact Reported	9 · Simulation Data · Fig. SB3
model_K_Ni_distance_l2	3.61 A	—	—	Caption Exact Reported	9 · Simulation Data · Fig. SB3
model_K_S_distance_l1	3.34 A	—	—	Caption Exact Reported	9 · Simulation Data · Fig. SB3
packing_density	2.1062 g cm^-3	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2
unit_cell_a	8.79 A	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2
unit_cell_b	20.57 A	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2
unit_cell_c	18.74 A	—	—	Caption Exact Reported	6 · Comparison of P3 and P1 · Fig. 2

NVT molecular dynamics of packed supercell

Molecular dynamics

poly[Kx(Ni-ett)] DFT/MD model · Model

BIOVIA Material Studio Forcite, UFF, 298 K, Nose thermostat, 3 ns, 1 fs time step.

Temperature: 289-298
Atmosphere: computational
Geometry: model
Context: model system
Measurement source: 12 · Simulation techniques · Fig. SB5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
average_close_contact_S_Ni_S_S	3.08 +/- 0.09 A	—	+/-0.09 A	Caption Exact Reported	13 · Simulation Data · Fig. SB6B
rdf_K_Ni_peak1	4.11 A	—	—	Caption Exact Reported	14 · Simulation Data · Fig. SB7B
rdf_K_S_first_peak	3.03 A	—	—	Caption Exact Reported	14 · Simulation Data · Fig. SB7B
average_Ni_Ni_distance	4.38 A	—	—	Text Exact Reported	6 · Comparison of P3 and P1 · Fig. SB6

NVT molecular dynamics of packed supercell

Molecular dynamics

poly[Ni-tto] DFT/MD model · Model

BIOVIA Material Studio Forcite, UFF, 298 K, Nose thermostat, 3 ns, 1 fs time step.

Temperature: 289-298
Atmosphere: computational
Geometry: model
Context: model system
Measurement source: 12 · Simulation techniques · Fig. SB4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
average_close_contact_S_Ni_S_S	3.45 +/- 0.18 A	—	+/-0.18 A	Caption Exact Reported	13 · Simulation Data · Fig. SB6A
close_contact_distribution_mode1	2.95 A	—	—	Caption Exact Reported	13 · Simulation Data · Fig. SB6A
close_contact_distribution_mode2	3.45 A	—	—	Caption Exact Reported	13 · Simulation Data · Fig. SB6A
rdf_K_Ni_peak1	4.73 A	—	—	Caption Exact Reported	14 · Simulation Data · Fig. SB7A
rdf_K_S_first_peak	3.05 A	—	—	Caption Exact Reported	14 · Simulation Data · Fig. SB7A
average_Ni_Ni_distance	3.79 A	—	—	Text Exact Reported	6 · Comparison of P3 and P1 · Fig. SB6

TD-DFT UV-vis reference calculation

UV-visible and optical absorption spectroscopy Density functional theory

Ni(dmid)2(2-) TD-DFT model · Model

TD-DFT spectrum for Ni(dmid)2(2-) in NMF used to assign ligand-to-ligand electron transfer band.

Atmosphere: computational
Geometry: model
Context: model system
Measurement source: 16 · Simulation Data · Fig. SB9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

TD-DFT vertical electronic transitions

Density functional theory

poly[Ni-tto] DFT/MD model · Model

CAM-B3LYP TD-DFT in NMF for first fifty excited states; oscillator strengths f > 0.1 tabulated.

Atmosphere: computational
Geometry: model
Context: model system
Measurement source: 17-20 · Simulation Data · Table SB2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni_tto_1unit_S0_S5_energy	2.086	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_1unit_S0_S5_oscillator_strength	0.2432	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_1unit_S0_S5_wavelength	594	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_2unit_S0_S1_energy	1.3695	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_2unit_S0_S1_oscillator_strength	0.5225	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_2unit_S0_S1_wavelength	905	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_3unit_S0_S1_energy	1.2143	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_3unit_S0_S1_oscillator_strength	0.7585	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_3unit_S0_S1_wavelength	1021	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_4unit_S0_S1_energy	1.1544	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_4unit_S0_S1_oscillator_strength	0.9027	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_4unit_S0_S1_wavelength	1074	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_neutral_3unit_S0_S13_energy	2.0172	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_neutral_3unit_S0_S13_oscillator_strength	1.386	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2
Ni_tto_neutral_3unit_S0_S13_wavelength	614	—	—	SI Table Exact Reported	17-20 · Simulation Data · Table SB2