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  Electron transfer and solvent-mediated electronic localization in molecular photocatalysis.

Dohn, A. O., Kjær, K. S., Harlang, T. B., Canton, S. E., Nielsen, M. M., & Moller, K. B. (2016). Electron transfer and solvent-mediated electronic localization in molecular photocatalysis. Inorganic Chemistry, 55(20), 10637-10644. doi:10.1021/acs.inorgchem.6b01840.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-BDD4-9 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-A32B-5
Genre: Journal Article

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 Creators:
Dohn, A. O., Author
Kjær, K. S., Author
Harlang, T. B., Author
Canton, S. E.1, Author              
Nielsen, M. M., Author
Moller, K. B., Author
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1Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for Biophysical Chemistry, Max Planck Society, ou_578564              

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 Abstract: This work provides a detailed mechanism for electron transfer in a heterodinuclear complex designed as a model system in which to study homogeneous molecular photocatalysis. With efficient Born–Oppenheimer molecular dynamics simulations, we show how intermediate, charge-separated states can mediate the electron transfer. We observe how Jahn–Teller distortion effects play out in solution, when the molecule has energetically close-lying states, and how this distortion is averaged out in the thermal sampling. Finally, we demonstrate how the solvent helps stabilize and localize the separated charge. The information on the electronic configuration and separate states is of key importance for designing next-generation photocatalysts.

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Language(s): eng - English
 Dates: 2016-10-042016-10-17
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.inorgchem.6b01840
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Title: Inorganic Chemistry
Source Genre: Journal
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Pages: - Volume / Issue: 55 (20) Sequence Number: - Start / End Page: 10637 - 10644 Identifier: -