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Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy.

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 ?-conjugation of such polycyclic aromatic hydrocarbons.

SUBMITTER: Maghsoumi A 

PROVIDER: S-EPMC4906847 | biostudies-other | 2016 Apr

REPOSITORIES: biostudies-other

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Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy.

Maghsoumi Ali A   Narita Akimitsu A   Dong Renhao R   Feng Xinliang X   Castiglioni Chiara C   Müllen Klaus K   Tommasini Matteo M  

Physical chemistry chemical physics : PCCP 20160401 17

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 molecu  ...[more]

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