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Dataset . 2022
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2022
Data sources: ZENODO
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ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2023
Data sources: ZENODO
ZENODO
Dataset . 2023
Data sources: Datacite
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Claim

DFT-predicted equilibrium structures of Ir(III) complexes for halogen bond-assisted chemo-sensors

Research datakeyboard_double_arrow_right Dataset 08 Nov 2022Publisher:Zenodo
Authors: Yang, Guangjun; Kupfer, Stephan;

doi: 10.5281/zenodo.7304576 , 10.5281/zenodo.7304575 , 10.5281/zenodo.10105169

DFT-predicted equilibrium structures of Ir(III) complexes for halogen bond-assisted chemo-sensors

Abstract

Fully relaxed equilibrium structures of IrF-XB (without chloride anion coordinated by halogen bonding) and IrF-XBCl (with chloride anion coordinated by halogen bonding) as predicted at the DFT level of theory (B3LYP/def2-SVP) including D3BJ dispersion correction and implicit solvent effects (acetonitrile). Both Ir(III)-based molecular sensors were optimized in singlet and triplet multiplicity in order to (subsequently) evaluate the Franck-Condon photophysics as well as the properties of the emissive triplet state. The multiplicity is indicated in the filename.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average