Kiani Farooq Ahmad, Hofmann Matthias
Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany.
Dalton Trans. 2007 Mar 28(12):1207-13. doi: 10.1039/b700270j. Epub 2007 Feb 20.
Various two vertex sharing macropolyhedral boranes were computed at the B3LYP/6-311 + G**//B3LYP/6-31G* level of theory to determine the preferred fragments for the thermodynamically most stable isomers. These are nido-10 and arachno-9 vertex fragments for neutral macropolyhedral boranes. The thermodynamically most stable isomers of the nido:nido-, arachno:nido- and arachno:arachno-macropolyhedral borane classes are structurally related to each other by the successive removal of one open face vertex as in the case of simple polyhedral boranes. For these classes, the stabilities of the thermodynamically most stable macropolyhedra relative to isomeric simple polyhedra follow similar trends with respect to the number of skeletal electrons.
在B3LYP/6 - 311 + G**//B3LYP/6 - 31G*理论水平下计算了各种两个顶点共享的大面体硼烷，以确定热力学上最稳定异构体的优选片段。对于中性大面体硼烷，这些片段是巢式-10顶点和蛛网式-9顶点片段。巢式:巢式、蛛网式:巢式和蛛网式:蛛网式大面体硼烷类的热力学上最稳定的异构体在结构上彼此相关，如同简单多面体硼烷的情况一样，通过连续去除一个开放面顶点。对于这些类别，热力学上最稳定的大面体相对于异构简单多面体的稳定性在骨架电子数量方面遵循相似的趋势。
