MersV1, Main, Exploration, bibRecord, 002444

Optical absorption and excitonic coupling in azobenzenes forming self-assembled monolayers: a study based on density functional theory.

Identifieur interne : 002444 ( Main/Exploration ); précédent : 002443; suivant : 002445

Optical absorption and excitonic coupling in azobenzenes forming self-assembled monolayers: a study based on density functional theory.

Auteurs : Manuel Utecht [Allemagne] ; Tillmann Klamroth ; Peter Saalfrank

Source :

Physical chemistry chemical physics : PCCP [ 1463-9084 ] ; 2011.

RBID : pubmed:22071571

Abstract

Based on the analysis of optical absorption spectra, it has recently been speculated that the excitonic coupling between individual azobenzene-functionalized alkanethiols arranged in a self-assembled monolayer (SAM) on a gold surface could be strong enough to hinder collective trans-cis isomerization-on top of steric hindrance [Gahl et al., J. Am. Chem. Soc., 2010, 132, 1831]. Using models of SAMs of increasing complexity (dimer, linear N-mers, and two-dimensionally arranged N-mers) and density functional theory on the (TD-) B3LYP/6-31G* level, we determine optical absorption spectra, the nature and magnitude of excitonic couplings, and the corresponding spectral shifts. It is found that at inter-monomer distances of about 20 Å and above, TD-B3LYP excitation frequencies (and signal intensities) can be well described by the frequently used point-dipole approximation. Further, calculated blue shifts in optical absorption spectra account for the experimental observations made for azobenzene/gold SAMs, and hint to the fact that they can indeed be responsible for reduced switching probability in densely packed self-assembled structures.

DOI: 10.1039/c1cp22793a
PubMed: 22071571

Affiliations:

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<front><div type="abstract" xml:lang="en">Based on the analysis of optical absorption spectra, it has recently been speculated that the excitonic coupling between individual azobenzene-functionalized alkanethiols arranged in a self-assembled monolayer (SAM) on a gold surface could be strong enough to hinder collective trans-cis isomerization-on top of steric hindrance [Gahl et al., J. Am. Chem. Soc., 2010, 132, 1831]. Using models of SAMs of increasing complexity (dimer, linear N-mers, and two-dimensionally arranged N-mers) and density functional theory on the (TD-) B3LYP/6-31G* level, we determine optical absorption spectra, the nature and magnitude of excitonic couplings, and the corresponding spectral shifts. It is found that at inter-monomer distances of about 20 Å and above, TD-B3LYP excitation frequencies (and signal intensities) can be well described by the frequently used point-dipole approximation. Further, calculated blue shifts in optical absorption spectra account for the experimental observations made for azobenzene/gold SAMs, and hint to the fact that they can indeed be responsible for reduced switching probability in densely packed self-assembled structures.</div>
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Optical absorption and excitonic coupling in azobenzenes forming self-assembled monolayers: a study based on density functional theory.

Optical absorption and excitonic coupling in azobenzenes forming self-assembled monolayers: a study based on density functional theory.

Source :

Abstract

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