Issue 40, 2009
From the journal:

Physical Chemistry Chemical Physics

Experimental and calculated vibrational and electronic circular dichroism spectra of 2-Br-hexahelicene†‡

Sergio Abbate,*ab   France Lebon,ab   Giovanna Longhi,ab   Francesca Fontana,c   Tullio Caronnac  and  David A. Lightnerd  

* Corresponding authors

a Dipartimento di Scienze Biomediche e Biotecnologie, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy
E-mail: abbate@med.unibs.it
Fax: +39 030 3717416
Tel: +39 030 3717415

b Consorzio Interuniversitario per le Scienze Fisiche della Materia, CNISM, via della Vasca Navale 84, Roma, Italy

c Dipartimento di Ingegneria Industriale, Università di Bergamo, viale Marconi 5, Dalmine (BG), Italy

d Department of Chemistry, University of Nevada, Reno, USA

Abstract

The vibrational circular dichroism (VCD) and IR absorption spectra of the (−)-enantiomer of 2-Br-hexahelicene have been measured and interpreted by use of density functional theory (DFT) calculations. From time dependent DFT calculations we also interpret the electronic circular dichroism (ECD) spectra of 2-Br-hexahelicene. We compare the calculated IR, VCD and ECD spectra to the corresponding calculated data of hexahelicene and 2-aza-hexahelicene; for the last compound we also recorded the ECD spectra. Comparison with current literature allows an insight to be gained on the meaning and usefulness of some VCD features.

Graphical abstract: Experimental and calculated vibrational and electronic circular dichroism spectra of 2-Br-hexahelicene

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Article information

DOI
https://doi.org/10.1039/B909991C
Article type
Paper
Submitted
20 May 2009
Accepted
06 Jul 2009
First published
04 Aug 2009

Phys. Chem. Chem. Phys., 2009,11, 9039-9043

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Experimental and calculated vibrational and electronic circular dichroism spectra of 2-Br-hexahelicene

S. Abbate, F. Lebon, G. Longhi, F. Fontana, T. Caronna and D. A. Lightner, Phys. Chem. Chem. Phys., 2009, 11, 9039 DOI: 10.1039/B909991C

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