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引用次数: 0
摘要
当代量子化学方法是1998年诺贝尔奖得主约翰·a·波普尔（John a . people）等先驱者的遗产。利用这种方法，我们研究了从立方烷中去除位于碳骨架顶点的CH部分后得到的开笼型烃。这种碳氢化合物具有C3v对称，根据几何类比，称为顶点烷（VA）。VA的卤素衍生物是通过用卤素取代顶端的氢原子而获得的，它们的有机锡同系物与锡-卤素键是极性分子，代表了未来材料设计中的新型构建模块。探讨了VA的共价键二聚体，一种是哑铃形，另一种是介于立方烷和十二面体之间的笼状化合物。
Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods
Contemporary quantum chemistry methods are the legacy of pioneers like John A. Pople, a Nobel Prize winner in 1998. Using such methods, we investigate the open-cage hydrocarbon derived from cubane upon removal of one of its CH moieties located at the vertex of the carbon skeleton. This hydrocarbon has C3v symmetry and, following a geometric analogy, is termed vertexane (VA). The halogen derivatives of VA, obtained by replacing the apical hydrogen atom with a halogen, and their organotin congeners with a tin-halogen bond are polar molecules which represent novel building blocks in the design of tomorrow’s materials. The covalently-bonded dimers of VA are also explored, one is dumbbell-shaped while the other is a caged hydrocarbon of intermediate composition between those of cubane and dodecahedrane.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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