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Heuristics from Modeling of Spectral Overlap in Förster Resonance Energy Transfer (FRET)

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    Heuristics from Modeling of Spectral Overlap in Förster Resonance Energy Transfer (FRET)
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    Journal of Chemical Information and Modeling

    Cite this: J. Chem. Inf. Model. 2019, 59, 2, 652–667
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    https://doi.org/10.1021/acs.jcim.8b00753
    Published February 4, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    Among the photophysical parameters that underpin Förster resonance energy transfer (FRET), perhaps the least explored is the spectral overlap term (J). While by definition J increases linearly with acceptor molar absorption coefficient (ε(A) in M–1 cm–1), is proportional to wavelength (λ4), and depends on the degree of overlap of the donor fluorescence and acceptor absorption spectra, the question arose as to the value of J for the case of perfect spectral overlap versus that for representative fluorophores with incomplete spectral overlap. Here, Gaussian distributions of absorption and fluorescent spectra have been modeled that encompass varying degrees of overlap, full-width-at-half-maximum (fwhm), and Stokes shift. For ε(A) = 105 M–1 cm–1 and perfect overlap, the J value (in M–1 cm–1 nm4) ranges from 1.15 × 1014 (200 nm) to 7.07 × 1016 (1000 nm), is almost linear with λ4 (average of λabs and λflu), and is nearly independent of fwhm. For visible-region fluorophores with perfectly overlapped Gaussian spectra, the resulting value of J (JG–0) is ∼0.71 ε(A)λ4 (M–1 cm–1 nm4). The experimental J values for homotransfer, as occurs in light-harvesting antennas, were calculated with spectra from a static database of 60 representative compounds (12 groups, 5 compounds each) and found to range from 4.2 × 1010 (o-xylene) to 5.3 × 1016 M–1 cm–1 nm4 (a naphthalocyanine). The degree of overlap, defined by the ratio of the experimental J to the model JG–0 for perfectly overlapped spectra, ranges from ∼0.5% (coumarin 151) to 77% (bacteriochlorophyll a). The results provide insights into how a variety of factors affect the resulting J values. The high degree of spectral overlap for (bacterio)chlorophylls prompts brief conjecture concerning the relevance of energy transfer to the question “why chlorophyll”.

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jcim.8b00753.

    • Absorption and fluorescence spectra of each of the 60 compounds, two tables of J values that give rise to Figure 6, and a table concerning the effect of the Stokes shift/fwhm ratio on the degree of overlap related to Figure 8 (PDF)

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    Journal of Chemical Information and Modeling

    Cite this: J. Chem. Inf. Model. 2019, 59, 2, 652–667
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jcim.8b00753
    Published February 4, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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