Vibrational signatures of diamondoid dimers with large intramolecular London dispersion interactions
| Autor: | Tobias Hückstaedt, Andrey A. Fokin, Nataliya A. Fokina, Peter R. Schreiner, Tommy Otto, Christoph Tyborski, Janina Maultzsch, Roland Gillen |
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| Rok vydání: | 2019 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Diamondoid 01 natural sciences London dispersion force 0104 chemical sciences Bond length symbols.namesake Chemical physics Intramolecular force Molecular vibration symbols Single bond General Materials Science Density functional theory 0210 nano-technology Raman spectroscopy |
| DOI: | 10.48550/arxiv.1908.05933 |
| Popis: | We analyze the vibrational properties of diamondoid compounds via Raman spectroscopy. The compounds are interconnected with carbon-carbon single bonds that exhibit exceptionally large bond lengths up to 1.71 A. Attractive dispersion interactions caused by well-aligned intramolecular H--H contact surfaces determine the overall structures of the diamondoid derivatives. The strong van-der-Waals interactions alter the vibrational properties of the compounds in comparison to pristine diamondoids. Supported by dispersion-corrected density functional theory (DFT) computations, we analyze and explain their experimental Raman spectra with respect to unfunctionalized diamondoids. We find a new set of dispersion-induced vibrational modes comprising characteristic CH/CH$_{2}$ vibrations with exceptionally high energies. Further, we find structure-induced dimer modes that are indicative of the size of the dimers. Comment: 8 pages, 6 figures |
| Databáze: | OpenAIRE |
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