Platinum(II) Complex Crystal Structure and Antioxidant Data

ZEJQIS contains crystallographic and computational data for three new platinum(II) complexes with asymmetrically substituted pivaloylthiourea ligands. The dataset supports the 2022 publication in Polyhedron, Volume 226, and includes results from single-crystal X-ray diffraction, NMR spectroscopy, DFT analysis, and antioxidant capacity assays.

Use Cases

• Analyze the cis-ZZ/ZE/EE configurational isomerism of PtL1–3 complexes using NMR and DFT data.
• Correlate structural features from X-ray diffraction studies with antioxidant capacity results from ORAC and DPPH assays.
• Study the intra-electron transfer potential from HOMO to LUMO levels in the cis-ZZ/ZE/EE-Pt-L1–3 structures using DFT analysis.
• Compare the relative energies of configurational isomers calculated at the M06-2X/def2-SVP level of theory.

Strengths

• Data is directly associated with a peer-reviewed publication in Polyhedron, Volume 226.
• Includes results from multiple analytical techniques: X-ray diffraction, NMR, DFT, and antioxidant assays.
• Covers three distinct platinum(II) complexes (PtL1–3) derived from pivaloylthiourea ligands.

Limitations

• The dataset is extremely small, containing data for only three synthesized complexes.
• No tabular data or columnar structure is provided, limiting direct computational analysis.
• The raw description is highly technical and assumes expertise in inorganic chemistry and computational methods.

Provenance

Source

Henry A. Nkabyo and co-authors, associated with the publication in Polyhedron.

Collection Method

Experimental synthesis, characterization via NMR and X-ray diffraction, computational DFT analysis, and in vitro antioxidant assays.

Time Range

Associated with research published in 2022.

Freshness

Last updated on 2026-03-24, though the associated research was published in 2022.