Publications by authors named "Ramin Eradeh"
DFT investigations of phenyldithiafulvene dimers at different oxidation states.
Phys Chem Chem Phys
December 2023
Article Synopsis
- Oxidative dimerization of aryl-substituted dithiafulvenes (Ar-DTFs) is a method for creating redox-active and conductive materials through C-C bond formation.
- Previous studies highlighted the importance of two Ar-DTF radical cations combining, but lacked clarity on the dimerization process under various oxidation states.
- This research utilized density functional theory (DFT) calculations to analyze the conformational and configurational complexities of Ph-DTF dimers, investigating potential energy surfaces and binding energies to better understand the mechanisms behind their formation.