Alkorta Ibon, Montero-Campillo M Merced, Elguero José, Yáñez Manuel, Mó Otilia
Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006, Madrid, Spain.
Dep. de Química, Facultad de Ciencias, Módulo 13, and Institute of Advanced Chemical Sciences (IadChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E-28049 Madrid, Spain.
Chemphyschem. 2018 May 7;19(9):1068-1074. doi: 10.1002/cphc.201701240. Epub 2018 Feb 23.
The ability of a set of beryllium-substituted cyclohexane derivatives to trap electrons was determined by evaluating their electron affinities at the G4(MP2) level of theory. The nature of bonding and the effect of the different substituents attached to beryllium were studied by different computational methods (quantum theory of atoms in molecules, electron localization function, natural bond orbital, and analysis of the spin density), revealing the existence of a one-electron/Be cyclic bonding in trisubstituted species. This peculiar bond is the key for the high electron affinity values found in the tri-BeX derivatives (X=F, Cl, CN), such as the triberyllium cyano derivatives of cyclohexane, reaching values of 294 kJ mol , only marginally smaller than the values reported for tetracyanoethylene (305 kJ mol ) and for some fullerenes (306 kJ mol ).
通过在G4(MP2)理论水平上评估一组铍取代的环己烷衍生物捕获电子的能力，确定了它们的电子亲和势。采用不同的计算方法（分子中原子的量子理论、电子定域函数、自然键轨道和自旋密度分析）研究了键合性质以及连接在铍上的不同取代基的影响，结果表明在三取代物种中存在单电子/铍环状键。这种特殊的键是在三铍X衍生物（X = F、Cl、CN）中发现高电子亲和势值的关键，例如环己烷的三铍氰基衍生物，其值达到294 kJ mol ，仅略小于四氰基乙烯（305 kJ mol ）和一些富勒烯（306 kJ mol ）报道的值。
