Outer Sphere Electron Transfer with Gaussian?

Eunsoo Yu @Eunsoo_Yu

04 April 2018 1 8K Report

Hi,

I'm trying to estimate the activation barrier of outer sphere electron transfer reduction of alkyl halide (iodide).

Even better if I can locate the geometry of transition state.

Is there any possible way to do so through Gaussian09 software package?

If so, please let me know

Thanks

Ajay Khanna

Article Photoinduced Energy-Transfer and Electron-Transfer Processes...

See if this paper helps, they have used Marcus Theory of Electron Transfer (Outer Electron Transfer Theory) for Energy & Electron Transfer Processes in DSSC. It's a theoretical study using gaussian 03 and gaussian 09 packages.

Ajay Khanna

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