POBOP Ruthenium Complexes: Molecular Structures in XYZ Format

6.3 KB of XYZ files containing molecular structures for boryl/bis(phosphine) complexes of (POBOP)Ru. The dataset was created by Jovanny J. Contreras and last updated on 2026-04-24. It documents structures assembled via a metal-first synthetic route involving reactions with BH3·SMe2.

Use Cases

• Molecular geometry optimization based on the provided XYZ coordinate files.
• Computational analysis of ruthenium-boryl bonding interactions described in the synthesis.
• Benchmarking quantum chemistry calculations for metal complexes with POBOP pincer ligands.
• Visualizing the 3D structure of intermediates and products from the described synthetic route.

Strengths

• File size is precisely 6.3 KB, indicating a focused, non-redundant collection.
• Data is provided in the standard XYZ format, which is widely supported by chemistry software.
• The synthetic methodology (metal-first approach) is explicitly described, providing context for the structures.

Limitations

• Row count and the number of distinct molecular structures are unknown.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's small scale (6.3 KB) limits its scope to a specific chemical system.

Provenance

Source

figshare

Collection Method

Synthetic chemistry; structures likely generated from experimental or computational work.

Freshness

Last updated 2026-04-24 22:29:36; freshness should be verified.