dc.contributor |
Háskóli Íslands |
dc.contributor |
University of Iceland |
dc.contributor.author |
Levi, Gianluca |
dc.contributor.author |
Biasin, Elisa |
dc.contributor.author |
Dohn, Asmus O. |
dc.contributor.author |
Jónsson, Hannes |
dc.date.accessioned |
2020-01-30T16:35:40Z |
dc.date.available |
2020-01-30T16:35:40Z |
dc.date.issued |
2020 |
dc.identifier.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 |
dc.identifier.issn |
1463-9076 |
dc.identifier.issn |
1463-9084 (eISSN) |
dc.identifier.uri |
https://hdl.handle.net/20.500.11815/1488 |
dc.description |
Post-print (lokagerð höfundar) |
dc.description.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]+. |
dc.description.sponsorship |
The present work has received funding from the Icelandic
Research Fund (grants number 196070-051 and 196279-051). The authors are grateful to Aleksei Ivanov for support with the
NEB calculations and Ask H. Larsen for discussion about the
implementation of the acetonitrile force field in ASE. |
dc.format.extent |
748-757 |
dc.language.iso |
en |
dc.publisher |
Royal Society of Chemistry (RSC) |
dc.relation.ispartofseries |
Physical Chemistry Chemical Physics;22 |
dc.rights |
info:eu-repo/semantics/openAccess |
dc.subject |
Kopar |
dc.subject |
Efnasambönd |
dc.title |
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer |
dc.type |
info:eu-repo/semantics/article |
dc.description.version |
Peer Reviewed |
dc.identifier.journal |
Physical Chemistry Chemical Physics |
dc.identifier.doi |
10.1039/c9cp06086c |
dc.relation.url |
http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP06086C |
dc.contributor.department |
Raunvísindastofnun (HÍ) |
dc.contributor.department |
Science Institute (UI) |
dc.contributor.department |
Raunvísindadeild (HÍ) |
dc.contributor.department |
Faculty of Physical Sciences (UI) |
dc.contributor.school |
Verkfræði- og náttúruvísindasvið (HÍ) |
dc.contributor.school |
School of Engineering and Natural Sciences (UI) |