ArticleJournal of molecular modeling2012
Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes.
Article in Journal of molecular modeling, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- A Conformationally Restricted Gold(III) Complex Elicits Antiproliferative Activity in Cancer Cells.Inorganic chemistry · 2023Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The structures of versatile N-heterocyclic carbene-containing Au(III) complexes in the ground and low-lying excited states have been optimized at the B3LYP functional and the single-excitation configuration interaction (CIS) method, respectively. The spectral properties are predicted with time-dependent density functional theory (TDDFT). In addition, the charge transport quality has been estimated approximately by the predicted reorganization energy (λ). As revealed from the calculations, the introduction of methyl has a bigger influence on the spectral properties than phenyl. Furthermore, we find that changing the auxiliary ligand could tune the charge transfer properties.
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Registered trials
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