Low-Energy Structures of Unsaturated Binuclear Rhenium Carbonyls

103.2 KB of XYZ files contain computational data comparing the lowest-energy molecular structures of unsaturated binuclear rhenium carbonyls with their manganese analogues. The dataset, authored by Estera Daniela Pașca and uploaded in April 2026, reveals that rhenium systems favor low-spin, singlet states with high-order metal-metal bonds, unlike the high-spin preferences of manganese systems.

Use Cases

• Benchmarking computational methods by comparing predicted Re–Re bond distances and orders (e.g., quadruple, triple, double bonds) against theoretical models.
• Analyzing the relationship between CO ligand count (n) and metal-metal bond order (5–n) in the (Me6C6)2Re2(CO)n series.
• Investigating spin-state energy differences by comparing singlet and triplet structures for compounds like (Me6C6)2Re2(CO).
• Studying ligand bonding modes (e.g., bridging μ-CO, terminal CO, η6-hexahapto rings) and their effect on molecular geometry and stability.

Strengths

• Data includes detailed structural comparisons for multiple unsaturated derivatives (n = 4, 3, 2, 1).
• Provides energy differences for isomeric structures, such as triplet states within 5 kcal/mol of the singlet ground state.

Limitations

• Dataset is very small at 103.2 KB, containing only specific computational results without extensive raw simulation data.
• No experimental validation data is included for the predicted molecular structures and bond distances.

Provenance

Source

Figshare, authored by Estera Daniela Pașca.

Collection Method

Computational chemistry calculations, likely density functional theory (DFT).

Freshness

Last updated in April 2026.