NOCI‑F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack
I.-O. Stan, T. P. Straatsma, R. Broer, C. de Graaf, X. López
TL;DR
This paper uses a new computational method to study electronic interactions in stacks of indolonaphthyridine molecules, revealing how structure affects processes like energy transfer.
Contribution
The study introduces an advanced postanalysis tool for NOCI-F data, enabling full-stack Hamiltonian analysis and providing new insights into excitonic processes.
Findings
Electronic couplings in indolonaphthyridine stacks were quantified for processes like singlet fission and charge diffusion.
Structural disorder significantly impacts intermolecular electronic couplings in molecular stacks.
A new postanalysis tool was developed to analyze full stacks, offering additional physical insights beyond dimer/trimer models.
Abstract
Key electronic processes related to molecular excitonic states of finite stacks of indolonaphthyridine molecules are analyzed via the non-orthogonal configuration interaction with fragments (NOCI-F) method. Indolonaphthyridine is an organic chromophore that can undergo several electronic photoexcitation-related intermolecular processes, such as exciton and electron transfer. The structures studied here are noncrystalline arrangements built as either ordered stacks of indolonaphthyridine or stacks extracted from molecular dynamics simulations including thermal disorder. Taking dimers or trimers from either model, we performed CASSCF and NOCI-F calculations to quantify the intermolecular electronic couplings governing singlet fission, excited singlet and triplet diffusion, and hole and electron diffusion processes. Also, comparing the results for the different models, we studied the…
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Taxonomy
TopicsPhotochemistry and Electron Transfer Studies · Advanced Chemical Physics Studies · Spectroscopy and Quantum Chemical Studies