Network Analysis of Substituted Bullvalenes

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 metasta...

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Bibliographic Details
Published inOrganic letters Vol. 21; no. 23; pp. 9574 - 9578
Main Authors Yahiaoui, Oussama, Pašteka, Lukáš F, Blake, Christopher J, Newton, Christopher G, Fallon, Thomas
Format Journal Article
LanguageEnglish
Published WASHINGTON American Chemical Society 06.12.2019
Amer Chemical Soc
Subjects
Chemistry
Chemistry, Organic
Physical Sciences
Science & Technology
REARRANGEMENT
ENERGIES
CATION
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Summary: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.
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content type line 23
ISSN:1523-7060
1523-7052
DOI:10.1021/acs.orglett.9b03737