Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata , CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900 La Plata, Argentina.
J Phys Chem A. 2013 Dec 5;117(48):12953-8. doi: 10.1021/jp4081228. Epub 2013 Nov 22.
A recently proposed molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)(5-n)(2-) (n = 0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5(2-) to Si5(2-), is in total agreement with the preservation of the chemical bonding pattern.
最近提出的一种基于电子定域函数（ELF）技术的分子轨道定域程序已被用于描述簇系列 Sin(BH)(5-n)(2-)（n = 0-5）中的化学成键。该方法结合了传统 ELF 分析中获得的具有化学直观性的信息，以及正则分子轨道理论的灵活性和通用性。该方法试图将分子轨道定位在具有发现电子对最高概率的区域，根据经典的路易斯理论提供化学成键描述。结果证实，通过 Si 原子替代 BH 基团进行等电子替换时，结构的守恒允许从 B5H5(2-) 到 Si5(2-) 的演变，这与化学成键模式的保留完全一致。
