Distonic dimer radical cation of 2,3-dihydrofuran: Quantum chemical calculations and low-temperature EPR results

Abstract

The distonic dimer radical cation of the 2,3-dihydrofuran was radiolytically generated in Freon matrix and studied by low-temperature EPR spectroscopy. The structure of the dimer radical cation was also investigated using different quantum chemical methods. The BH&HLYP, similarly as ab initio HF and MP2 methods, predict in agreement with the experiment a distonic dimer radical cation, with strongly separated spin and charge. The widely used DFT B3LYP and B3PW91 methods fail in this case and lead to a wrong (delocalized) structure.