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andrzejek

Member

Registered: 2024-12-09

Posts: 32

How to Calculate Dexter Energy Transfer

Hello,

I would like to calculate the rate of energy transfer between a photosensitizer in the triplet state and oxygen in the triplet state. This corresponds to the Type II mechanism of photodynamic therapy (see:  Enzo

As I understand it, the process itself involves phosphorescence. However, since the actual energy transfer occurs, it is a Dexter-type energy transfer (not Förster), as explained here

(At this point, I am actually confused whether it's Dexter energy transfer, triplet-triplet annihilation or what...)

I have reviewed the literature but have not found a direct solution. For example, the following paper treats it as triplet-to-triplet energy transfer using a Marcus theory approach: https://onlinelibrary.wiley.com/doi/10. … 70155?af=R

Given the above, what is the most appropriate theoretical framework to compute the rate of triplet–triplet energy transfer between a photosensitizer and molecular oxygen? Should this be approached strictly through Marcus theory, or are there alternative models or practical computational methods that better capture Dexter energy transfer in this context?

I use Orca, Gaussian and MultiWfn

Last edited by andrzejek (Today 07:04:23)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,045

Website

Re: How to Calculate Dexter Energy Transfer

I am not an expert in this aspect, you may check EET review WIREs Comput Mol Sci. 2018, e1392 DOI: 10.1002/wcms.1392, and the EET keyword in Gaussian manual, which may be useful.

andrzejek

Member

Registered: 2024-12-09

Posts: 32

Re: How to Calculate Dexter Energy Transfer

I am not an expert in this aspect, you may check EET review WIREs Comput Mol Sci. 2018, e1392 DOI: 10.1002/wcms.1392. and the EET keyword in Gaussian manual, which may be useful.

Thanks! That’s a one interesting review. The issue is, however, it regards Forster energy transfer, not Dexter. I have found the EET keyword in Gaussian but / as expected / the explanation is very sparse… got the coupling values and supposingly including it into Marcus-type equation may be reasonable…?