Network Analysis of Substituted Bullvalenes
journal contributionposted on 20.11.2019, 13:08 by Oussama Yahiaoui, Lukáš F. Pašteka, Christopher J. Blake, Christopher G. Newton, Thomas Fallon
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.