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<p>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 <i>C</i><sub><i>3v</i></sub> 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.&#xa0;</p>

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Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods

  • 期刊论文

  • 发表日期：

    2025年6月10日

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  • Fabio Pichierri

摘要

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.