Isocloso versus closo deltahedra in slightly hypoelectronic supraicosahedral 14-vertex dimetallaboranes with 28 skeletal electrons: relationship to icosahedral dimetallaboranes,New Journal of Chemistry

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Isocloso versus closo deltahedra in slightly hypoelectronic supraicosahedral 14-vertex dimetallaboranes with 28 skeletal electrons: relationship to icosahedral dimetallaboranes
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2020-09-24 , DOI: 10.1039/d0nj03572f
Szabolcs Jákó _{1,

2,

3,

4,

5} , Alexandru Lupan _{3,

4,

5,

6,

7} , Attila-Zsolt Kun _{1,

2,

3,

4,

5} , R. Bruce King _{8,

9,

10,

11}

Affiliation

Structures of the slightly hypoelectronic 14-vertex species Cp₂M₂B₁₂H₁₂ (M = Rh, Ir) and Cp₂M′₂C₂B₁₀H₁₂ (M′ = Ru, Os) with 28 Wadean skeletal electrons, including the experimentally known Cp*₂Ru₂C₂B₁₀H₁₂, have been optimized by density functional theory. All low-energy such structures have the metal atoms located at degree 6 vertices. The lowest energy structures have central M₂B₁₂ and M′₂C₂B₁₀ deltahedra with three degree 6 vertices, one degree 4 vertex, ten degree 5 vertices, and the metal atoms located at non-adjacent non-antipodal degree 6 vertices similar to meta isomers of icosahedral dimetallaboranes. Slightly higher energy structures are based on the same central deltahedron but with the metal atoms located at adjacent degree 6 vertices similar to ortho isomers of dimetallaboranes. Isomeric structures with central M₂B₁₂ and M′₂C₂B₁₀ central closo deltahedra, namely bicapped hexagonal antiprisms with the metal atoms in antipodal positions at the two degree 6 vertices similar to the para isomers of icosahedral dimetallaboranes, also lie at low energies.

中文翻译：

具有28个骨架电子的略为低电子性的二十面体14顶点双金属异戊二烯中的异氟醚与氯苏中的异丁烯醛：与二十面体双金属异戊烷的关系

稍微hypoelectronic 14顶点物种Cp的结构₂中号₂乙₁₂ ħ ₁₂（M =铑，铱）1和Cp ₂ M' ₂ c ^ ₂乙₁₀ ħ ₁₂与28个Wadean骨骼电子（M'=钌，锇），包括实验上已知的Cp * ₂ Ru ₂ C ₂ B ₁₀ H ₁₂在内，已经通过密度泛函理论进行了优化。所有这些低能结构都具有位于6度顶点的金属原子。最低能量结构具有，中心M ₂乙₁₂和M' ₂ Ç具有三个6度顶点，一个4度顶点，十个5度顶点的₂ B₁₀ deltahedra，并且金属原子位于与二十面体双金属戊硼烷的间位异构体相似的非相邻非对映体6度顶点。较高能量的结构基于相同的中心四面体，但金属原子位于与双金属六硼烷的邻位异构体相似的相邻6度顶点处。用，中心M异构结构₂乙₁₂和M'₂ c ^₂乙₁₀中央闭合碳deltahedra，也就是二面体六角反棱镜，其金属原子在两个六阶顶点的对映体位置，与二十面体双金属戊二烯的对位异构体相似，也处于低能状态。

更新日期：2020-10-15

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