Dimerization and trapping of diazirinyl radicals
Abstract
Computational and experimental methods have been utilized to examine the facile dimerization of diazirinyl radicals. Two potential dimers were investigated using density functional theory. Both were shown to have low-barrier reaction coordinates leading to formation of HCN and N2. A cross-over experiment was employed to establish the relative contributions of C–N and N–N dimers towards product formation. The N–N dimerization was found to be dominant under the current conditions, and the corresponding reaction coordinate energetics were further explored using coupled-cluster methods. A detailed mechanism for dimer