期刊
CARBON
卷 157, 期 -, 页码 201-207出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2019.10.014
关键词
-
资金
- DFG [MA 4079/6-2, SCHR 597/24-1, Sonderforschungsbereich (SFB) 953, SCHR 597/27-2 (SPP 1807)]
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 angstrom. Attractive dispersion interactions caused by well-aligned intramolecular H center dot center dot center dot 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/CH2 vibrations with exceptionally high energies. Further, we find structure-induced dimer modes that are indicative of the size of the dimers. (C) 2019 Elsevier Ltd. All rights reserved.
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