Shedding light on main-group dithiolene chemistry: electronic and geometrical perspectives of tris(dmit) complexes

2025/06/16 by Heloisa N. S. Menezes, C. S. Henrique, Henrique C. S. Junior +2 · 1 voice
Chemistry · Materials Science · #Organic Chemistry Cycloaddition Reactions #Organic and Molecular Conductors Research #Organometallic Compounds Synthesis and Characterization

paper · doi:10.1007/s00894-025-06417-5

crossref issued 2025/06/16 · crossref published 2025/06/16 · crossref published-online 2025/06/16 · openalex publication_date 2025/06/16 · crossref created 2025/06/16 · crossref published-print 2025/07/01 · crossref deposited 2025/07/10 · openalex created_date 2025/10/10 · crossref indexed 2026/03/05 · openalex updated_date 2026/07/29

Citations

• Status and Challenges of Density Functional Theory
• TRAVIS—A free analyzer for trajectories from molecular simulation
• r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
• Software update: The ORCA program system—Version 5.0

Discussions

• Our new paper is online! Everything was done using #ORCA, and STEOM absolutely nailed the experimental spectrum! #ChemSky #CompChem 🔗 doi.org/10.1007/s008... [bsky, 2 points, 1 comments]