Network Analysis of Substituted Bullvalenes

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

doi:10.1021/acs.orglett.9b03737

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 journal › Article › peer-review

13 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 language	English
Pages (from-to)	9574-9578
Number of pages	5
Journal	Organic Letters
Volume	21
Issue number	23
DOIs	https://doi.org/10.1021/acs.orglett.9b03737
Publication status	Published - 6 Dec 2019

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title = "Network Analysis of Substituted Bullvalenes",

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.",

author = "Oussama Yahiaoui and Pa{\v s}teka, {Luk{\'a}{\v s} F.} and Blake, {Christopher J.} and Newton, {Christopher G.} and Thomas Fallon",

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year = "2019",

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doi = "10.1021/acs.orglett.9b03737",

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T1 - Network Analysis of Substituted Bullvalenes

AU - Yahiaoui, Oussama

AU - Pašteka, Lukáš F.

AU - Blake, Christopher J.

AU - Newton, Christopher G.

AU - Fallon, Thomas

PY - 2019/12/6

Y1 - 2019/12/6

N2 - 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.

AB - 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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U2 - 10.1021/acs.orglett.9b03737

DO - 10.1021/acs.orglett.9b03737

M3 - Article

SN - 1523-7060

VL - 21

SP - 9574

EP - 9578

JO - Organic Letters

JF - Organic Letters

IS - 23

ER -

Network Analysis of Substituted Bullvalenes

Abstract

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