Measurement evidence
Probing charge transfer characteristics in a donor-acceptor metal-organic framework by Raman spectroelectrochemistry and pressure-dependence studies · Usov P.M., Leong C.F., Chan B. et al. · Physical Chemistry Chemical Physics · 2018 · 25772-25779
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
solid DPNI · Powder
Room-temperature Bruker Elexsys 500 with X-band microwave bridge; referenced against strong pitch.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| TTFTC solid-state EPR signal | TTFTC shows a strong EPR signal; DPNI trace is nearly flat/weak in Fig. S4 | — | — | Visual Estimate Qualitative | SI p005 · Figure S4 caption · Fig. S4 |
single crystal [(Zn(DMF))2(TTFTC)(DPNI)] in DAC · Single Crystal
Micro Laser Raman Spectrometer NRS-5200; He-Ne laser lambda = 632 nm; diamond anvil cell; Daphne 7474; ruby pressure calibration; room temperature.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| absence of abrupt pressure-induced spectral changes | absence of N-I phase transitions | — | — | Text Qualitative | p006 / journal page 25777 · Pressure-dependent resonance Raman scattering spectroscopy · Fig. 4 |
| pressure range for Raman spectra | 0-3 GPa | — | — | Text Range | p006 / journal page 25777 · Pressure-dependent resonance Raman scattering spectroscopy · Fig. 4a-c |
| energy shift of v(C=C) 1600 cm^-1 mode at about 3.1 GPa | approximately +16 cm^-1 at about 3.1 GPa | — | visual estimate from Fig. 4c | Figure Axis Approximate | p006 / journal page 25777 · Pressure-dependent resonance Raman scattering spectroscopy · Fig. 4c |
| energy shift of v(C=O) 1700 cm^-1 mode at about 3.1 GPa | approximately +4.5 cm^-1 at about 3.1 GPa | — | visual estimate from Fig. 4c | Figure Axis Approximate | p006 / journal page 25777 · Pressure-dependent resonance Raman scattering spectroscopy · Fig. 4c |
| energy shift of ring breathing/S-C 500 cm^-1 mode at about 3.1 GPa | approximately +7 cm^-1 at about 3.1 GPa | — | visual estimate from Fig. 4c | Figure Axis Approximate | p006 / journal page 25777 · Pressure-dependent resonance Raman scattering spectroscopy · Fig. 4c |
bulk powder [(Zn(DMF))2(TTFTC)(DPNI)] · Powder
Solid MOF powder on silicon crystal substrate; 785 nm excitation; comparison with DPNI and H4TTFTC controls; Table S1 assignments from DFT modelling.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CT-MOF DPNI0 vibrational mode | 1039 cm^-1 | — | — | SI Table Exact Reported | SI p004 · Table S1 · Table S1 |
| CT-MOF DPNI0 vibrational mode | 1410 cm^-1 | — | — | SI Table Exact Reported | p004 / journal page 25775 · Results and discussion · Fig. 2; Table S1 |
| CT-MOF DPNI0 vibrational mode | 1605 cm^-1 | — | — | SI Table Exact Reported | SI p004 · Table S1 · Table S1 |
| CT-MOF DPNI0 vibrational mode | 1724 cm^-1 | — | — | SI Table Exact Reported | SI p004 · Table S1 · Table S1 |
| CT-MOF DPNI0 vibrational mode | 543 cm^-1 | — | — | SI Table Exact Reported | SI p004 · Table S1 · Table S1 |
| CT-MOF TTFTC0 C=C stretching band | 1518 cm^-1 | — | — | SI Table Exact Reported | SI p004 · Table S1 · Table S1 |
| CT-MOF TTFTC0 S-C stretching band | 474 cm^-1 | — | — | SI Table Exact Reported | p004 / journal page 25775 · Results and discussion · Fig. 2; Table S1 |
bulk powder [(Zn(DMF))2(TTFTC)(DPNI)] · Powder
Spectra obtained under 406 nm and 1064 nm excitation; 406 nm with Isoplane SCT320/Pylon CCD/krypton ion laser; 1064 nm with WP1064 Raman spectrometer.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| 1064 nm resonance enhancement | additional peaks at approximately 1500 and 1700 cm^-1 assigned to C=C of TTFTC0 and C=O of DPNI0 gain intensity | — | — | Text Qualitative | p004 / journal page 25775 · Results and discussion · Fig. 2b |