Network Analysis of Substituted Bullvalenes

Oussama Yahiaoui, Lukáš F. Pašteka*, Christopher J. Blake, Christopher G. Newton, Thomas Fallon

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    11 Citations (Scopus)

    Abstract

    Substituted bullvalenes are dynamic shape-shifting molecules that exist within complex reaction networks. Herein, we report the synthesis of di- and trisubstituted bullvalenes and investigate their dynamic properties. Trisubstituted bullvalenes share a common major isomer which shows kinetic metastability. A survey of the thermodynamic and kinetic landscapes through computational analysis together with kinetic simulation provides a map of the internal dynamics of these systems.

    Original languageEnglish
    Pages (from-to)9574-9578
    Number of pages5
    JournalOrganic Letters
    Volume21
    Issue number23
    DOIs
    Publication statusPublished - 6 Dec 2019

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