3‑Center-5-Electron Boryl Radicals with σ<sup>0</sup>π<sup>1</sup> Ground State Electronic Structure

Abstract

Five- and six-membered boron heterocycle-based three-center-five-electron (<b>3c</b>–<b>5e</b>) type boryl radicals with unusual σ<sup>0</sup>π<sup>1</sup> ground state electronic structures are predicted theoretically. Compared to σ<sup>1</sup>π<sup>0</sup> 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 (<b>4c</b>–<b>7e</b>) type boryl radicals are even more unreactive toward H-atoms than the conventional <b>4c</b>–<b>7e</b> ones

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