Be‐ and Mg‐Based Electron and Anion Sponges. Issue 14 (23rd April 2018)

• Record Type: Journal Article
• Authors: Montero‐Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel; Alkorta, Ibon; Elguero, José
• Is Part Of: Chemphyschem. Volume 19:Issue 14(2018)
• Page Start: 1701
• Page End: 1706
• Publication Date: 2018-04-23
• Subjects: ab initio calculations -- electron sponges -- anion sponges -- beryllium derivatives -- magnesium derivatives; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201800292
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: By using G4(MP2) high‐level ab initio methods, we show that Be and Mg derivatives of cyclopropane exhibit very large electron and anion affinities, reflecting the electron‐deficient nature of the −BeX and −MgX (X=CH3, F, Cl, CN) substituents. In particular, these compounds present electron affinities among the largest reported for neutral closed‐shell systems. Their anion affinities are also among the largest reported for single neutral molecules, indeed higher than the 1, 8‐diBeX‐naphthalene (X=F, Cl, CN) derivatives, recently shown to behave as anion sponges. Quite unexpectedly, our results indicate that the intrinsic anion affinity of the Mg‐containing compounds is higher than that of the Be‐containing analogs. Abstract : Anion sponges : By using G4(MP2) high‐level ab initio methods, the authors show that Be and Mg derivatives of cyclopropane exhibit very large electron and anion affinities, reflecting the electron‐deficient nature of the −BeX and −MgX (X=CH3, F, Cl, CN) substituents.