Edge chlorination of hexa-: Peri -hexabenzocoronene investigated by density functional theory and vibrational spectroscopy
Maghsoumi A, Narita A, Dong R, Feng X, Castiglioni C, Muellen K, Tommasini M (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 18
Pages Range: 11869-11878
Journal Issue: 17
DOI: 10.1039/c5cp07755a
Abstract
We investigate the molecular structure and vibrational properties of perchlorinated hexa-peri-hexabenzocoronene (HBC-Cl) by density functional theory (DFT) calculations and IR and Raman spectroscopy, in comparison to the parent HBC. The theoretical and experimental IR and Raman spectra demonstrated very good agreement, elucidating a number of vibrational modes corresponding to the observed peaks. Compared with the parent HBC, the edge chlorination significantly alters the planarity of the molecule. Nevertheless, the results indicated that such structural distortion does not significantly impair the π-conjugation of such polycyclic aromatic hydrocarbons.
Involved external institutions
Politecnico di Milano
Italy (IT)
Max-Planck-Institut für Polymerforschung (MPI-P) / Max Planck Institute for Polymer Research
Germany (DE)
Technische Universität Dresden
Germany (DE)
Italy (IT)
Max-Planck-Institut für Polymerforschung (MPI-P) / Max Planck Institute for Polymer Research
Germany (DE)
Technische Universität Dresden
Germany (DE)
How to cite
APA:
Maghsoumi, A., Narita, A., Dong, R., Feng, X., Castiglioni, C., Muellen, K., & Tommasini, M. (2016). Edge chlorination of hexa-: Peri -hexabenzocoronene investigated by density functional theory and vibrational spectroscopy. Physical Chemistry Chemical Physics, 18(17), 11869-11878. https://doi.org/10.1039/c5cp07755a
MLA:
Maghsoumi, Ali, et al. "Edge chlorination of hexa-: Peri -hexabenzocoronene investigated by density functional theory and vibrational spectroscopy." Physical Chemistry Chemical Physics 18.17 (2016): 11869-11878.
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