SNAr Reaction Mechanism DFT Calculations for Piperidine on Dinitrothiophene

DFT/M062X/6-311+G(2d,2p) theoretical calculations model the nucleophilic aromatic substitution reaction mechanism of piperidine on 2-bromo-3,5-dinitrothiophene. The dataset likely contains computational results from Amal Smaoui of Tunis El Manar University, applying traditional analysis and a novel RIRC technique to identify a hidden reaction intermediate.

Use Cases

• Validate computational chemistry methods based on energy and force profiles.
• Study the effect of ligand substitution on electrophilicity based on the described role of X (NO2, CN, H).
• Analyze reaction asynchronicity and intermediate formation using atomic charge and Wiberg bond index profiles.
• Test the novel Reactive Internal Reaction Coordinate (RIRC) technique for locating hidden reaction intermediates.

Strengths

• Applies high-level DFT calculations (M062X/6-311+G(2d,2p)) for mechanistic study.
• Compares traditional analysis (energy, force, IRC) with novel RIRC technique.
• Investigates multiple ligand substitutions (X = NO2, CN, H) on the reaction motif.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count and data size are unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Amal Smaoui, Tunis El Manar University

Collection Method

DFT/M062X/6-311+G(2d,2p) theoretical calculations