title: 3-Center-5-electron boryl radicals with σ(0)π(1) ground state electronic structure.
abstract: Five- and six-membered boron heterocycle-based three-center-five-electron (3c-5e) type boryl radicals with unusual σ(0)π(1) ground state electronic structures are predicted theoretically. Compared to σ(1)π(0) analogs, their unique electronic structure leads to both lower reactivity toward H-atoms and stronger coordination with Lewis bases. The corresponding Lewis base-stabilized four-center-seven-electron (4c-7e) type boryl radicals are even more unreactive toward H-atoms than the conventional 4c-7e ones.
authors.affiliation: Department of Applied Chemistry, School of Science, Xi'an Jiaotong University , Xi'an 710049, China.
authors.forename: Dongmei
authors.initials: D
authors.lastname: Lu
authors.forename: Chao
authors.initials: C
authors.lastname: Wu
authors.forename: Pengfei
authors.initials: P
authors.lastname: Li