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Issue 17, 2016
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Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy

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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.

Graphical abstract: Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy

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Publication details

The article was received on 15 Dec 2015, accepted on 12 Feb 2016 and first published on 15 Feb 2016


Article type: Paper
DOI: 10.1039/C5CP07755A
Citation: Phys. Chem. Chem. Phys., 2016,18, 11869-11878
  • Open access: Creative Commons BY license
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    Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy

    A. Maghsoumi, A. Narita, R. Dong, X. Feng, C. Castiglioni, K. Müllen and M. Tommasini, Phys. Chem. Chem. Phys., 2016, 18, 11869
    DOI: 10.1039/C5CP07755A

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