Probing structural features of self-assembled violanthrone-79 using two dimensional infrared spectroscopy

Jenée D. Cyran, Amber T. Krummel

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18 Scopus citations

Abstract

Two-dimensional infrared (2D IR) spectroscopy was used to characterize the structure of a self-assembled polycyclic aromatic hydrocarbon (PAH), violanthrone-79. A local mode basis was constructed using spectroscopic and computational results of anthrone and monomer violanthrone-79. The vibrational modes in the spectral region 1550-1700 cm-1, carbonyl stretching and in-plane ring breathing, are used as vibrational probes. The local mode basis and an electrostatic coupling model were applied to three nanoaggregate structures: parallel, antiparallel, and a chiral configuration produced by a 28° rotation from parallel. Angular disorder within each nanoaggregate configuration was also explored. This investigation is a first approach to probe self-assembled PAHs with 2D IR spectroscopy. The experimental and calculated 2D IR spectra align best when the violanthrone-79 molecules are in an anti-parallel configuration within the nanoaggregate.

Original languageEnglish
Article number212435
JournalJournal of Chemical Physics
Volume142
Issue number21
DOIs
StatePublished - 7 Jun 2015

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