Journal article

Publication year: 2020

Pages: 201-207

Journal: Carbon

Volume number: 157

ISSN: 0008-6223

Open access status: Green

DOI Link: https://doi.org/10.1016/j.carbon.2019.10.014

Publisher: Elsevier

Abstract: 
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.

Harvard Citation style: Tyborski, C., Hückstaedt, T., Gillen, R., Otto, T., Fokina, N., Fokin, A., et al. (2020) Vibrational signatures of diamondoid dimers with large intramolecular London dispersion interactions, Carbon, 157, pp. 201-207. https://doi.org/10.1016/j.carbon.2019.10.014

APA Citation style: Tyborski, C., Hückstaedt, T., Gillen, R., Otto, T., Fokina, N., Fokin, A., Schreiner, P., & Maultzsch, J. (2020). Vibrational signatures of diamondoid dimers with large intramolecular London dispersion interactions. Carbon. 157, 201-207. https://doi.org/10.1016/j.carbon.2019.10.014