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Issue 40, 2016
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Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions

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Abstract

We present a theoretical investigation of small aggregates of quadrupolar (A–π–D–π–A or D–π–A–π–D) charge-transfer dyes, with attention focused on the role of intermolecular interactions in determining their optical properties. We tackle the theoretical issue by adopting essential-state models (ESMs), which describe an isolated molecule in terms of a minimal number of electronic states, corresponding to the resonance structures. ESMs quite naturally describe intermolecular interactions relaxing the dipolar approximation and accounting for molecular polarizabilities. The approach is applied to curcuminoid and squaraine dyes, two families of chromophores with weak and strong quadrupolar character, respectively. The method is validated against experiment and for curcuminoids also against time-dependent density functional theory. ESMs rationalize the strong ultra-excitonic effects recurrently observed in the experimental optical spectra of aggregates of highly polarizable quadrupolar dyes, offering a valuable tool to exploit the supramolecular design of material properties.

Graphical abstract: Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions

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Publication details

The article was received on 25 Jul 2016, accepted on 11 Sep 2016 and first published on 14 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP05153G
Citation: Phys. Chem. Chem. Phys., 2016,18, 28198-28208
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    Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions

    S. Sanyal, A. Painelli, S. K. Pati, F. Terenziani and C. Sissa, Phys. Chem. Chem. Phys., 2016, 18, 28198
    DOI: 10.1039/C6CP05153G

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