Centrohexaindane, a Unique Polyaromatic Hydrocarbon Bearing the Rare C q (C q )4 Core: Inelastic Neutron Scattering, Infrared and Raman Spectroscopy

We have investigated the structure and vibrational spectroscopy of centrohexaindane, 1. This unusual molecule has a quaternary carbon atom that is coordinated to four further such quaternary carbon atoms as its core, each pair of which is bonded to an ortho-phenylene unit. Previous NMR studies have...

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Bibliographic Details
Published in:Chemistry : a European journal 2023-10, Vol.29 (57), p.e202302057
Main Authors: Parker, Stewart F, Fortes, A Dominic, Nye, Daniel W, Day, Sarah J, Kuck, Dietmar
Format: Article
Language:English
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Summary:We have investigated the structure and vibrational spectroscopy of centrohexaindane, 1. This unusual molecule has a quaternary carbon atom that is coordinated to four further such quaternary carbon atoms as its core, each pair of which is bonded to an ortho-phenylene unit. Previous NMR studies have shown that the molecule has tetrahedral (Td) symmetry in solution. The infrared and Raman spectra of chloroform and deuterochloroform solutions of 1 are completely in agreement with this conclusion, as the only modes that are visible are those allowed for Td symmetry. This is not the case in the solid state: X-ray powder diffraction indicates that the unit cell is triclinic or monoclinic with a volume in excess of 4000 Å3. The vibrational spectroscopy is consistent with C1 site symmetry and the presence of at least two molecules in the primitive cell. It is likely that the space group is centrosymmetric.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.202302057