Topic
Using case studies discuss how calculations relate to measurements
Scope
- Explain experiment and visual representation of measurements
- What specific information can be obtained measurements
- How to simulate experiment or to calculate relevant material properties
- Error bars
X-ray crystallography
- Wikipedia
- P3HT:
- T1:
- Cui18, vanderPoll14, CIFs. See these slides.
- A Bourdick, M Reichenberger, A Stradomska, G C Bazan, T Q Nguyen, A Koehler, S Gekle, Elucidating Aggregation Pathways in the Donor-Acceptor Type Molecules p-DTS(FBTTh2)2 and p-SIDT(FBTTh2)2, JPCB 122, 9191 (2018)
NMR spectroscopy
- Wikipedia
- G J O Beran, J D Hartman, Y N Heit, Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography, ACR 49, 2501 (2016)
- P3HT:
- D Dudenko, A Kiersnowski, J Shu, W Pisula, D Sebastiani, H W Spiess, M R Hansen, A Strategy for Revealing the Packing in Semicrystalline pi-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT), Angew Chem Int Ed 51, 11068 (2012)
- Stilbene:
- G Celebre, G De Luca, M E Di Pietro, Conformational Distribution of trans-Stilbene in Solution Investigated by Liquid Crystal NMR Spectroscopy and Compared with in Vacuo Theoretical Predictions, JPCB 116, 2876 (2012)
- See also Tukachev19 for general info
UV-Vis spectroscopy
- Wikipedia
- Course library for Vibronic effects and spectroscopy
- Course library for Electron-light interaction and spectroscopy
- Course library for Spectroscopy of conjugated polymers
- Distyrylbenzene:
- J Gierschner, S Y Park, Luminescent distyrylbenzenes: tailoring molecular structure and crystalline morphology, J Mater Chem C 1, 5818 (2013)
- M Wykes, R Parambil, D Beljonne, J Gierschner, Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations, JCP 143, 114116 (2015)
- Zhugayevych16, Park15, Park13
- AZ case studies:
- P3HT: F Panzer, M Sommer, H Bassler, M Thelakkat, A Koehler, Spectroscopic Signature of Two Distinct H-Aggregate Species in Poly(3-hexylthiophene), Macromolecules 48, 1543 (2015). See these slides.
- Donor-acceptor polymers: Akkuratov19
- Donor-acceptor oligomers: Phan19
- Donor-acceptor oligomer: Zhugayevych13
Cycic voltammetry
- Wikipedia
- C M Cardona, W Li, A E Kaifer, D Stockdale, G C Bazan, Electrochemical considerations for determining absolute frontier orbital energy levels of conjugated polymers for solar cell applications, AM 23, 2367 (2011)
- P I Djurovich, E I Mayo, S R Forrest, M E Thompson, Measurement of the lowest unoccupied molecular orbital energies of molecular organic semiconductors, Organic Electronics 10, 515 (2009)
- B W D'Andrade, S Datta, S R Forrest, P Djurovich, E Polikarpov, M E Thompson, Relationship between the ionization and oxidation potentials of molecular organic semiconductors, Organic Electronics 6, 11 (2005)
- AZ case study:
Galvanostatic charge-discharge curve