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Be‐ and Mg‐Based Electron and Anion Sponges
Author(s) -
MonteroCampillo M. Merced,
Mó Otilia,
Yáñez Manuel,
Alkorta Ibon,
Elguero José
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201800292
Subject(s) - affinities , cyclopropane , electron affinity (data page) , chemistry , ion , ab initio , ab initio quantum chemistry methods , molecule , crystallography , stereochemistry , computational chemistry , organic chemistry , ring (chemistry)
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=CH 3 , 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.