Electronic structure and circular dichroism spectroscopy of naphthalenediimide nanotubes

Benjamin M. Bulheller, G. Dan Pantos, Jeremy K. M. Sanders, Jonathan D. Hirst

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Amino acid derivatives of naphthalenediimide (NDI) form non-covalent polymers, which assemble into helical nanotubes through hydrogen bonding. The two enantiomers possess distinct circular dichroism (CD) spectra, but the bands could not be entirely ascribed to the effects of the monomer or a supramolecular structure. We calculate the CD of oligomers, using the (exciton) matrix method, based on ab initio results for the monomer. Several features in the experimental spectrum could be reproduced well and allow assignment of the electronic states of the oligomeric structure. The calculations provide evidence that the oligomer structures in the solid state and the solution phase are equivalent. The calculated spectra show a dependence on the oligomer length, which potentially could be exploited for the experimental characterization of the length of the helical nanotubes.
Original languageEnglish
Pages (from-to)6060-6065
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number29
DOIs
Publication statusPublished - 7 Aug 2009

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Circular dichroism spectroscopy
oligomers
Oligomers
Nanotubes
dichroism
Electronic structure
nanotubes
electronic structure
monomers
Monomers
spectroscopy
Enantiomers
enantiomers
Electronic states
matrix methods
amino acids
Hydrogen bonds
Polymers
excitons
Derivatives

Cite this

Electronic structure and circular dichroism spectroscopy of naphthalenediimide nanotubes. / Bulheller, Benjamin M.; Pantos, G. Dan; Sanders, Jeremy K. M.; Hirst, Jonathan D.

In: Physical Chemistry Chemical Physics, Vol. 11, No. 29, 07.08.2009, p. 6060-6065.

Research output: Contribution to journalArticle

Bulheller, Benjamin M. ; Pantos, G. Dan ; Sanders, Jeremy K. M. ; Hirst, Jonathan D. / Electronic structure and circular dichroism spectroscopy of naphthalenediimide nanotubes. In: Physical Chemistry Chemical Physics. 2009 ; Vol. 11, No. 29. pp. 6060-6065.
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