Montero-Campillo M Merced, Mó Otilia, Yáñez Manuel, Alkorta Ibon, Elguero José
Instituto de Química Médica, C/ Juan de la Cierva, 3, CSIC, 28006-, Madrid, Spain.
Universidad Autónoma de Madrid, Departamento de Química, Facultad de Ciencias, Módulo 13, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049-, Madrid, Spain.
Chemphyschem. 2018 Jul 17;19(14):1701-1706. doi: 10.1002/cphc.201800292. Epub 2018 Apr 23.
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 , 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.
