Spectroscopic characterisation of centropolyindanes.
Stewart F ParkerLisha ZhongMarco HarigDietmar KuckPublished in: Physical chemistry chemical physics : PCCP (2019)
A highly promising class of three-dimensional polyaromatic hydrocarbons comprises the centropolyindanes. The characteristic feature of these compounds is the mutual fusion of several molecules of indane along the saturated C-C bonds of their cyclopentane rings. Among the polycyclic aromatic hydrocarbons, the centropolyindanes are special because of the saturated core of sp3-hybridised carbon atoms embedded in a three-dimensional environment of aromatic building blocks. While the centropolyindanes and their numerous derivatives have been studied in detail by NMR spectroscopy, mass spectrometry and X-ray diffraction, investigation of their vibrational features, and especially those of the neopentane core present in most cases, have not been performed so far. In the present paper, we report the first systematic study of a set of centropolyindanes by vibrational spectroscopy, using inelastic neutron scattering (INS), infrared and Raman spectroscopies.
Keyphrases
- polycyclic aromatic hydrocarbons
- high resolution
- mass spectrometry
- density functional theory
- molecular dynamics simulations
- raman spectroscopy
- molecular docking
- machine learning
- energy transfer
- liquid chromatography
- single molecule
- deep learning
- high performance liquid chromatography
- magnetic resonance
- computed tomography
- gas chromatography
- dual energy
- ms ms