Theoretical Design of Strong Neutral Radical–Boron Adducts: Trisubstituted Boranes as Potential Radical Scavengers |
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| Authors: | Dr Benoît Braïda Dr Etienne Derat Prof Dr Patrick Chaquin |
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| Institution: | 1. UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, case courrier 137, 4, place Jussieu, 75005 Paris (France);2. Centre National de la Recherche Scientifique (CNRS), UMR 7616, Laboratoire de Chimie Théorique, F‐75005 Paris (France);3. UPMC Univ Paris 06, UMR 7201, Institut Parisien de Chimie Moléculaire, case courrier 229, 4, place Jussieu, 75005 Paris (France) |
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| Abstract: | The conditions of formation of strong two‐center one‐electron bonds in neutral compounds are discussed. Both molecular orbital and valence bond analyses show that good candidates are adducts of radicals .AR3 (A=C, Si, Ge) of low ionization energy (IE) with boranes BX3 of high electron affinity (EA). This is confirmed by ab initio calculations. The bond energy of adducts of B(CF3)3 with various radicals ranges from 18 kcal mol?1 for .CH3 to approximately 40 kcal mol?1 for Me3Si., and a clear correlation with IE–EA difference is found. This allows one to expect B(CF3)3, among other fluoroboranes, to be an efficient radical scavenger. |
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| Keywords: | ab initio calculations bond energy boranes one‐electron bonds radicals |
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