Vibrational signatures of diamondoid dimers with large intramolecular London dispersion interactions

Tyborski C, Hückstaedt T, Gillen R, Otto T, Fokina NA, Fokin AA, Schreiner PR, Maultzsch J (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Carbon Elsevier

Book Volume: 157

Pages Range: 201-207

DOI: 10.1016/j.carbon.2019.10.014

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 1.71A∘. 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/CH2 vibrations with exceptionally high energies. Further, we find structure-induced dimer modes that are indicative of the size of the dimers.

Authors with CRIS profile

Roland Gillen Lehrstuhl für Experimentalphysik Janina Maultzsch Lehrstuhl für Experimentalphysik

Involved external institutions

Technische Universität Berlin DE Germany (DE) Justus-Liebig-Universität Gießen DE Germany (DE)

How to cite

APA:

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

MLA:

Tyborski, Christoph, et al. "Vibrational signatures of diamondoid dimers with large intramolecular London dispersion interactions." Carbon 157 (2020): 201-207.

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