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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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Interplay between Through-Space and Through-Bond Electronic Coupling in Singlet Fission.

Dominik Thiel1, Henrik Gotfredsen2,3, Phillip M Greißel1

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Singlet fission (SF) generates two triplet states from one photon, boosting solar cell efficiency. This study reveals how electronic coupling in pentacene dimers controls SF dynamics and triplet-pair formation.

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Area of Science:

  • Photophysical processes
  • Materials science
  • Organic electronics

Background:

  • Singlet fission (SF) is a process where one absorbed photon generates two triplet excited states, offering a pathway to exceed the theoretical efficiency limit of solar cells.
  • Understanding the electronic coupling mechanisms, both through-space and through-bond, is crucial for developing efficient SF materials.
  • Existing SF materials often have complex solid-state packing, making it challenging to isolate the effects of electronic coupling.

Purpose of the Study:

  • To investigate the role of electronic coupling in controlling intramolecular singlet fission (i-SF) in designed pentacene dimer systems.
  • To correlate structure-property relationships with excited-state dynamics in novel pentacene-subphthalocyanine (SubPc) dimers.
  • To provide model systems that elucidate the opposing effects of electronic coupling on triplet-pair formation and decoherence.

Main Methods:

  • Design and synthesis of three complex pentacene dimers, two incorporating subphthalocyanines (SubPcs).
  • Utilized quantum chemical calculations and molecular dynamics simulations to analyze electronic coupling and structure-property relationships.
  • Employed steady-state absorption/emission spectroscopy and transient absorption pump-probe experiments to study excited-state dynamics.

Main Results:

  • SubPcs act as efficient light-harvesting antennae, funneling energy to pentacene dimers via intramolecular Förster resonance energy transfer (i-FRET) for panchromatic absorption.
  • The formation rate and yield of the correlated triplet-pair state, 1(T1T1), are directly proportional to interpentacene electronic coupling.
  • The yield of uncorrelated triplet excited states (T1 + T1) is inversely proportional to interpentacene electronic coupling, demonstrating control over i-SF.

Conclusions:

  • The designed pentacene dimers serve as excellent model systems for studying intramolecular singlet fission.
  • Electronic coupling plays a decisive role in i-SF, influencing both the formation of correlated triplet pairs and their subsequent decoherence.
  • These findings offer insights into controlling SF processes for potential applications in advanced solar energy conversion.