Experimental and theoretical investigations are presented on four quadrupolar molecules constituted of a central electron-acceptor 2,1,3-benzothiadiazole conjugated at both sides with electron-donating thiophene (or 2,2’-bithiophene) substituted groups. Former investigation of their physico-chemical properties demonstrated that thermally induced self-organization might be achieved for one of them. In this study, we further explore the structure-properties relationships for these quadrupolar chromophores also examining their aggregation behavior in organic nanoparticles. Strong spectroscopic evidence of J-aggregates formation is obtained, favored by the presence of branched terminal alkyl chains. The surprisingly low fluorescence quantum yield of these J-aggregates is rationalized within the essential-state model approach.
Spectroscopic Investigation and Theoretical Modeling of Benzothiadiazole-Based Charge-Transfer Chromophores: from Solution to Nanoaggregates / Bardi, Brunella; Dall'Agnese, Chunxiang; Moineau Chane Ching, Kathleen Isabelle; Painelli, Anna; Terenziani, Francesca. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 121:32(2017), pp. 17466-17478.
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