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Title: Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions
Authors: Sanyal, S.
Painelli, A.
Pati, Swapan Kumar
Terenziani, F.
Sissa, C.
Keywords: Chemistry
Fluorescent Organic Nanoparticles
Structure-Property Relationships
Through-Space Interactions
Resonance Energy-Transfer
Essential-State Model
Electrostatic Interactions
Squaraine Dyes
1st Hyperpolarizability
Polymethine Dyes
Issue Date: 2016
Publisher: Royal Society of Chemistry
Citation: Sanyal, S.; Painelli, A.; Pati, S. K.; Terenziani, F.; Sissa, C., Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions. Physical Chemistry Chemical Physics 2016, 18 (40), 28198-28208
Physical Chemistry Chemical Physics
Abstract: We present a theoretical investigation of small aggregates of quadrupolar (A-pi-D-pi-A or D-pi-A-pi-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.
Description: Restricted Access
ISSN: 1463-9076
Appears in Collections:Research Articles (Swapan Kumar Pati)

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