Toward Prediction of Nonradiative Decay Pathways in Organic Compounds I: The Case of Naphthalene Quantum Yields
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Abstract
Many emerging technologies depend on our ability to control and manipulate the excited-state properties of molecular systems. These technologies include fluorescent labeling in biomedical imaging, light harvesting in photovoltaics, and electroluminescence in light-emitting devices. All of these systems suffer from nonradiative loss pathways that dissipate electronic energy as heat, which causes the overall system efficiency to be directly linked to the quantum yield (Φ) of the molecular excited state. Unfortunately, Φ is very difficult to predict from the first principles because the description of a slow nonradiative decay mechanism requires an accurate description of long-timescale excited-state quantum dynamics. In the present study, we introduce an efficient semi-empirical method of calculating the fluorescence quantum yield (Φ fl ) for molecular chromophores, which converts simple electronic energies computed using time-dependent density functional theory into an estimate of Φ fl . As with all machine learning strategies, the algorithm needs to be trained on fluorescent dyes for which Φ fl ’s are known, so as to provide a black-box method which can later predict Φ’s for chemically similar chromophores that have not been studied experimentally. As a first illustration of how our proposed algorithm can be trained, we examine a family of 25 naphthalene derivatives. The simplest application of the energy gap law is found to be inadequate to explain the rates of internal conversion (IC) or intersystem crossing (ISC)—the electronic properties of at least one higher lying electronic state (S n or T n ) or one far-from-equilibrium geometry are typically needed to obtain accurate results. Indeed, the key descriptors turn out to be the transition state between the Franck–Condon minimum and a distorted local minimum near an S 1 /S 0 conical intersection (which governs IC) and the magnitude of the spin–orbit coupling (which governs ISC). The resulting Φ fl ’s are predicted with reasonable accuracy (±0.22), making our approach a promising ingredient for high-throughput screening and rational design of the molecular excited states with desired Φ’s. We thus conclude that our model, while semi-empirical in nature, does in fact extract sound physical insight into the challenge of describing nonradiative relaxations.
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The current paradigm in photochemistry points out that nonradiative deactivation from the excited-state molecules involves a conical intersection (CI).
“The current paradigm in photochemistry (unreasonably overlooked in the materials science community) points out that nonradiative deactivation from the excited-state molecules involves a conical intersection (CI).134−139”
From The Pursuit of Shortwave Infrared-Emitting Nanoparticles with Bright Fluorescence through Molecular Design and Excited-State Engineering of Molecular Aggregates (2022) · cites this paper as [138]
The Introduction describes conical intersections as ubiquitous in a variety of chemical systems and says transfer at them can dominate internal conversion. That supports their importance in nonradiative decay, but not the unqualified implication that nonradiative deactivation generally involves a conical intersection; the paper also discusses intersystem crossing as a distinct decay pathway. (LLM, conf=0.84)
Experimental — accuracy not yet measuredThe magnitude of vibronic interactions approaches infinity at the CI, where the S1 and S0 degenerate, from which the excitons decay nonradiatively.
“The magnitude of vibronic interactions approaches infinity at the CI, where the S1 and S0 degenerate, from which the excitons decay nonradiatively.”
From The Pursuit of Shortwave Infrared-Emitting Nanoparticles with Bright Fluorescence through Molecular Design and Excited-State Engineering of Molecular Aggregates (2022) · cites this paper as [138]
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Lin, Z., Kohn, A. W., & Van Voorhis, T. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b08292 · Cited by 78 · see citing works
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- Authors
- Kohn, A. W., Lin, Z., & Van Voorhis, T.
- Affiliations
- Massachusetts Institute of Technology (US)
- Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-06-05
- Volume
- 123
- Issue
- 25
- Pages
- 15394-15402
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W4231965730
- Cited by
- 58
- References
- 92
- Citations by year
- 2026: 5 · 2025: 9 · 2024: 3 · 2023: 13 · 2022: 10 · 2021: 8 · 2020: 7 · 2019: 3
- FWCI
- 4.63
- Type
- journal article
- Language
- en
- Open access
- green
- www.osti.gov
- Licence
- Locations
- The Journal of Physical Chemistry C (publishedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- DSpace@MIT (Massachusetts Institute of Technology) (submittedVersion, cc-by-nc)
- Funders
- U.S. Department of Energy (DE-FG02-07ER46474)
- Topics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Photochemistry and Electron Transfer Studies
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Keywords
- fluorescence quantum yield, nonradiative decay, naphthalene derivatives, excited-state dynamics, internal conversion, intersystem crossing, conical intersections, spin-orbit coupling, chromophores, excited-state properties
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