Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 123, Issue 30, Pages 18734-18745Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b05297
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Funding
- National Science Foundation [SusChEM-1603461, CBET-1603372]
- Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [398287490]
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The essential states model (ESM)for donor-acceptor donor (D-A-D) chromophores is used to explore absorption and photoluminescence (PL) in molecular dimers composed of centrosymmetric and non-centrosymmetric squaraine molecules. The spectral line shapes and shifts relative to the monomer spectrum are due to an interesting, interplay between three-center charge distributions responsible for ground- and excited-state (permanent) dipole and quadrupole moments and two-center charge distributions responsible for transition dipole moments. The Davydov splitting is sensitive only to the interactions between the (extended) transition dipoles, whereas the permanent dipole-dipole and quadruple-quadrupole interactions impact the midpoint frequency of the two Davydov components, leading to a generally asymmetric splitting relative to the peak monomer transition frequency. The theory accurately reproduces the steady-state absorption and PL line shapes recently obtained for covalently bound squaraine dimers. The ESM also predicts an extreme type of non-Kasha behavior, where both Davydov components are blue-shifted above the monomer transition frequency.
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