Journal of Chemical Theory and Computation· 2026Q1
Electron Spin Decoherence due to Hindered Rotation in Donor-Bridge-Acceptor Linked Molecules
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- 2026year
Short summary
A full-hybrid Monte Carlo (MC) MD simulation accurately reproduces broad magnetic field effect (MFE) line widths in oligoaromatic molecules by directly calculating exchange coupling modulation from hindered rotation.
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Key points
- Full-hybrid MC MD simulation accurately reproduces broad MFE line widths in oligoaromatic molecules.
- Hindered rotation directly modulates exchange coupling, explaining the broad line widths.
- A single-site Liouville equation model provides similar results to full simulations for rotation times under a few nanoseconds.
- Effective exchange coupling and dephasing rates can be estimated from electron-only MC simulations.
AI-generated from the title and abstract; the full text is not read.
Abstract
Abstract Extraordinarily broad line widths for the magnetic field effects (MFEs) on radical pair recombination in rigid oligoaromatic donor-bridge-acceptor molecules have been successfully simulated by the full-hybrid Monte Carlo (MC) MD simulation, in which modulation of the exchange coupling due to hindered rotation is directly calculated. It has been demonstrated that the single-site Liouville equation gives nearly identical results at general diffusional rotation times (< a few nanoseconds) if the effective exchange coupling and singlet–triplet dephasing rate constants are estimated from the electron-only MC simulation of spin coherence. Furthermore, the single-site model is applicable to multinuclear simulations of the so-called low-field effect, which is due to the coherent superposition of the degenerate zero-field eigenstates. These findings ensure MD-assisted spin dynamics simulations with high accuracy and fewer computational resources.
The authors' abstract, as published at the source. Journal of Chemical Theory and Computation, 2026 · DOI ↗
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