Brea Oriana, Corral Inés, Mó Otilia, Yáñez Manuel, Alkorta Ibon, Elguero José
Departamento de Química, Facultad de Ciencias, Universidad Autónoma de Madrid, Módulo 13, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049, Madrid, Spain.
Instituto de Química Médica, CSIC, C/ Juan de la Cierva, 3, 28006, Madrid, Spain.
Chemistry. 2016 Dec 19;22(51):18322-18325. doi: 10.1002/chem.201604325. Epub 2016 Nov 10.
Through the use of high-level ab initio and density functional calculations it is shown that 1,8-diBeX-naphthalene (X=H, F, Cl, CN, CF , C(CF ) ) derivatives behave as anion sponges, very much as 1,8-bis(dimethylamino)naphthalene derivatives behave as proton sponges. The electron-deficient nature of the BeX substituents, which favors strong charge transfer from the anion towards the former, results in anion affinities that are among the largest ones reported for single neutral molecules.
通过使用高级从头算和密度泛函计算表明，1,8 - 二BeX - 萘（X = H、F、Cl、CN、CF₃、C(CF₃)₃）衍生物表现为阴离子海绵，非常类似于1,8 - 双（二甲氨基）萘衍生物表现为质子海绵。BeX取代基的缺电子性质有利于从阴离子向其进行强烈的电荷转移，导致阴离子亲和力是报道的单个中性分子中最大的之一。
