DFT Insights on Ligand Photodissociation Pathways in Ruthenium-Terpyridine Complexes

120.3 KB of computational data elucidating the mechanism of acetonitrile photodissociation in three Ruthenium-terpyridine complexes. The dataset, authored by Stefano Scoditti and uploaded to figshare in April 2026, reproduces experimental energy-gap trends and reveals atypical dissociative pathways. Relaxed scans suggest both MLCT- and MC-mediated pathways for ligand loss are plausible and competitive across the series.

Use Cases

• Modeling photodissociation quantum yields based on calculated MLCT-MC energy gaps and dissociation barriers.
• Investigating ligand design strategies based on sterically tuned terpyridine derivatives described in the study.
• Comparing canonical and atypical dissociative MC geometries for Ruthenium complexes.
• Analyzing the role of tpy distortion versus Ru-ligand elongation in photosubstitution pathways.

Strengths

• Data size is 120.3 KB, indicating a focused computational study.
• License is CC-BY-NC-4.0, permitting non-commercial sharing and adaptation.
• The description details specific complexes (1, 2, 3) and modified derivatives (4, 5) for analysis.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is a single TXT file; structure and data format are not specified.

Provenance

Source

figshare

Collection Method

Computational Density Functional Theory (DFT) calculations.

Freshness

Last updated 2026-04-22 06:29:28; freshness should be verified.