title: 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.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica - Politecnico di Milano, Piazza Leonardo da Vinci, 32-20133 Milano, Italy. matteo.tommasini@polimi.it.
authors.forename: Ali
authors.initials: A
authors.lastname: Maghsoumi
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128, Mainz, Germany. muellen@mpip-mainz.mpg.de.
authors.forename: Akimitsu
authors.initials: A
authors.lastname: Narita
authors.affiliation: Center for Advancing Electronics Dresden (CFAED), Department of Chemistry and Food Chemistry, Dresden University of Technology, Walther-Hempel-Bau Mommsenstrasse 4, 01062 Dresden, Germany.
authors.forename: Renhao
authors.initials: R
authors.lastname: Dong
authors.affiliation: Center for Advancing Electronics Dresden (CFAED), Department of Chemistry and Food Chemistry, Dresden University of Technology, Walther-Hempel-Bau Mommsenstrasse 4, 01062 Dresden, Germany.
authors.forename: Xinliang
authors.initials: X
authors.lastname: Feng
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica - Politecnico di Milano, Piazza Leonardo da Vinci, 32-20133 Milano, Italy. matteo.tommasini@polimi.it.
authors.forename: Chiara
authors.initials: C
authors.lastname: Castiglioni
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128, Mainz, Germany. muellen@mpip-mainz.mpg.de.
authors.forename: Klaus
authors.initials: K
authors.lastname: Müllen
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica - Politecnico di Milano, Piazza Leonardo da Vinci, 32-20133 Milano, Italy. matteo.tommasini@polimi.it.
authors.forename: Matteo
authors.initials: M
authors.lastname: Tommasini