Issue 17, 2016

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 π-conjugation of such polycyclic aromatic hydrocarbons.

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

Supplementary files

Article information

Article type
Paper
Submitted
15 des 2015
Accepted
12 feb 2016
First published
15 feb 2016
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2016,18, 11869-11878

Author version available

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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