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Research data supporting: 'Understanding Spin-Triplet Excited States in Carbene-Metal-Amides'


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Type

Dataset

Change log

Authors

Reponen, Antti-Pekka 
Giacomo, Londi 
Matthews, Campbell 
Olivier, Yoann 
Romanov, Alexander 

Description

A .zip file containing the data that forms the figures in the main text of the publication. The Microsoft Excel files inside contain the steady state photoluminescence, the transient absorption data, the time-resolved photoluminescence data, and the calculated excited state absorptions for the triplet excited states.

The transient absorption data is from the 'visible' region (520-780 nm) and was measured with laser excitation at 355 or 400 nm. The time resolved photoluminescence data was measured over nanosecond timescales with laser excitation at 400 nm. The computational results were obtained with unrestricted Kohn-Sham DFT, using the ωB97X-D functional and the 6-31G(d,p) basis set for all atomic species except for the heavy metal atoms. Namely, for Cu, Ag, and Au the def2-TZVP basis set was used, along with the associated effective core (ECP) potentials for Ag (28 core electrons) and Au (60 core electrons).

Version

Software / Usage instructions

Microsoft Excel

Keywords

Carbene metal amide, Transient absorption spectroscopy, Transient photoluminescence, Triplet exciton

Publisher

Sponsorship
Isaac Newton Trust (22.08(i))
Leverhulme Trust (ECF-2022-445)
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