ArticleChemistryOpen2024
Au⋅⋅⋅H-X (X=N or C) Intramolecular Interactions in Gold (I)-NHC Carbene Complexes with Potential Anticancer Properties: A Quantum Mechanical Study with Two Basis Sets.
Article in ChemistryOpen, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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.
The trial behind it
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Who cites it
2 citing papers in PubMed.
- Searching for New Gold(I)-Based Complexes as Anticancer and/or Antiviral Agents.Molecules (Basel, Switzerland) · 2025Review
- Au⋅⋅⋅H-X (X=N or C) Intramolecular Interactions in Gold (I)-NHC Carbene Complexes with Potential Anticancer Properties: A Quantum Mechanical Study with Two Basis Sets.ChemistryOpen · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Three cationic Gold(I)-NHC complexes with potential anticancer properties were studied using DFT with B3LYP functional in combination with two basis sets, LanL2DZ and SDD. Obtained equilibrium geometries and computed IR spectra were found in excellent agreement with previously reported x-ray structures and experimental IR spectral data. NBO population analysis showed gold(I) has a charge deficiency of 0.26-0.30 e. All three complex cations are polar, with dipole moment values ranging from 6.8 to 7.4 Debye. Regardless of some structural differences in their co-ligands, all three complex cations have remarkably similar HOMO-LUMO energy gaps, with values ranging from 5.2 to 5.4 eV, confirming they are chemically stable and that they share an almost identical stability. Long-range intramolecular interactions Au ⋅⋅⋅H-X (X=N or C) in all three cationic complexes were identified. Both basis sets employed in this study were found equally effective in producing reliable results.
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Registered trials
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