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Updated: Feb 28, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Long alkyl side-chains impede exciton interaction in organic light harvesting crystals
Kalaivanan Nagarajan1, Gopika Gopan, Rijo T Cheriya
1School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, CET Campus, Sreekariyam, Kerala 695016, India. mahesh@iisertvm.ac.in.
Abstract:
Side-chains at the imidic position of naphthalimide rendered a firm control over (i) the degrees of π-π overlap and (ii) distances between the perylenimide units in a crystalline naphthalimide-perylenimide dyad as determined using single crystal XRD and Hirshfeld surface analyses. Steady-state and time-resolved electronic spectroscopy in addition to DFT calculations revealed a decline in intermolecular excitonic interaction due to interfering alkyl chains.
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