From isolated diamondoids to a van-der-Waals crystal: A theoretical and experimental analysis of a trishomocubane and a diamantane dimer in the gas and solid phase
Tyborski C, Meinke R, Gillen R, Bischoff T, Knecht A, Richter R, Merli A, Fokin AA, Koso TV, Rodionov VN, Schreiner PR, Moeller T, Rander T, Thomsen C, Maultzsch J (2017)
Publication Status: Published
Publication Type: Journal article
Publication year: 2017
Journal
Publisher: AMER INST PHYSICS
Book Volume: 147
Article Number: 044303
Journal Issue: 4
DOI: 10.1063/1.4994898
Abstract
The electronic properties of sp(2)/sp(3) diamondoids in the crystalline state and in the gas phase are presented. Apparent differences in electronic properties experimentally observed by resonance Raman spectroscopy in the crystalline/gas phase and absorption measurements in the gas phase were investigated by density functional theory computations. Due to a reorganization of the molecular orbitals in the crystalline phase, the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy gaps are lowered significantly by 0.5 eV-1 eV. The pi -> pi(*) transition is responsible for large absorption in both gas and crystalline phases. It further causes a large increase in the Raman intensity of the C=C stretch vibration when excited resonantly. By resonance Raman spectroscopy we were able to determine the C=C bond length of the trishomocubane dimer to exhibit 1.33 angstrom in the ground and 1.41 angstrom in the excited state.
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APA:
Tyborski, C., Meinke, R., Gillen, R., Bischoff, T., Knecht, A., Richter, R.,... Maultzsch, J. (2017). From isolated diamondoids to a van-der-Waals crystal: A theoretical and experimental analysis of a trishomocubane and a diamantane dimer in the gas and solid phase. Journal of Chemical Physics, 147(4). https://doi.org/10.1063/1.4994898
MLA:
Tyborski, Christoph, et al. "From isolated diamondoids to a van-der-Waals crystal: A theoretical and experimental analysis of a trishomocubane and a diamantane dimer in the gas and solid phase." Journal of Chemical Physics 147.4 (2017).
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