Title: | On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer |
Author: |
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Date: | 2020 |
Language: | English |
Scope: | 748-757 |
University/Institute: | Háskóli Íslands University of Iceland |
School: | Verkfræði- og náttúruvísindasvið (HÍ) School of Engineering and Natural Sciences (UI) |
Department: | Raunvísindastofnun (HÍ) Science Institute (UI) Raunvísindadeild (HÍ) Faculty of Physical Sciences (UI) |
Series: | Physical Chemistry Chemical Physics;22 |
ISSN: | 1463-9076 1463-9084 (eISSN) |
DOI: | 10.1039/c9cp06086c |
Subject: | Kopar; Efnasambönd |
URI: | https://hdl.handle.net/20.500.11815/1488 |
Citation:Levi, G., Biasin, E., Dohn, A. O., & Jónsson, H. (2020). On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer. Physical Chemistry Chemical Physics, 22(2), 748-757. doi:10.1039/C9CP06086C
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Abstract:Copper(I) bis-phenanthroline complexes represent Earth-abundant alternatives to ruthenium-based sensitizers for solar energy conversion and photocatalysis. Improved understanding of the solvent- mediated excited-state structural dynamics can help optimize their photoconversion efficiency. Through direct dynamics simulations in acetonitrile and excited-state minimum energy path calculations in vacuum, we uncover the mechanism of the photoinduced flattening motion of the prototypical system [Cu(dmphen)2]+ (dmphen = 2,9-dimethyl-1,10-phenanthroline). We find that the ligand distortion is a two-step process in acetonitrile. The fast component (~110 fs) is due to spontaneous pseudo Jahn– Teller instability and is largely solvent independent, while the slow component (~1.2 ps) arises from the mutual interplay between solvent molecules closely approaching the metal center and rotation of the methyl substituents. These results shed new light on the influence of a donor solvent such as acetonitrile and methyl substituents on the flattening dynamics of [Cu(dmphen)2]+.
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Description:Post-print (lokagerð höfundar)
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