Conformational Analysis of [60]PCBM via Second-Order Proton NMR Spin–Spin Coupling Effects
| Autor: | Tong Liu, T. John S. Dennis, Isaac Abrahams |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
education.field_of_study Fullerene Materials science Population 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Crystallography chemistry Proton NMR Molecule General Materials Science Physical and Theoretical Chemistry Sigma bond 0210 nano-technology education Conformational isomerism Alkyl Perovskite (structure) |
| Zdroj: | The Journal of Physical Chemistry Letters. 11:5397-5401 |
| ISSN: | 1948-7185 |
| Popis: | The 1H NMR spectrum of [60]PCBM was recorded at high resolution (600 MHz). All 1H resonances expected of a molecule with CS symmetry were observed. Interestingly, the spin-spin couplings in the 1H NMR spectrum were not as expected at 1st order. Instead, the effects of AA'BB'-type 2nd-order couplings are clearly observed for the protons attached to both ester carbons C3 and C4, which were analyzed in terms of 7 coupling constants. This indicates that there is no free rotation of the sigma bonds of the alkyl chain in the ester group - although rotation becomes free at a larger distance from the fullerene bridge carbon (C61). The 1H results further indicated that there is a 1:6:1 population ratio of the three staggered conformers (gauche-anti-gauche') about the ester group C3-C4 bond, These results may aid in the understanding of the morphological interactions between [60]PCBM and its surroundings in condensed-phase organic electronic devices such as organic and perovskite photovoltaic. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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