Exergonic and Spontaneous Production of Radicals through Beryllium Bonds |
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| Authors: | M?Sc Oriana Brea Prof?Dr Ibon Alkorta Prof?Dr Otilia Mó Prof?Dr Manuel Yáñez Prof?Dr José Elguero Prof?Dr Inés Corral |
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| Institution: | 1. Universidad Autónoma de Madrid, Departamento de Química, Facultad de Ciencias, Módulo 13, Campus de Excelencia UAM-CSIC, Cantoblanco, Madrid, Spain;2. Instituto de Química Médica (CSIC)., Madrid, Spain |
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| Abstract: | High‐level ab initio calculations show that the formation of radicals, by the homolytic bond fission of Y?R (Y=F, OH, NH2; R=CH3, NH2, OH, F, SiH3, PH2, SH, Cl, NO) bonds is dramatically favored by the association of the molecule with BeX2 (X=H and Cl) derivatives. This finding is a consequence of two concomitant effects, the significant activation of the Y?R bond after the formation of the beryllium bond, and the huge stabilization of the F. (OH., NH2.) radical upon BeX2 attachment. In those cases where R is an electronegative group, the formation of the radicals is not only exergonic, but spontaneous. |
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| Keywords: | ab initio calculations beryllium gas-phase reactions noncovalent interactions spontaneous radical formation |
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