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 voor dit werk

Onderzoeksoutput: Article › Academic › peer review

15 Citaten (Scopus)

Samenvatting

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.

Originele taal-2	English
Pagina's (van-tot)	9574-9578
Aantal pagina's	5
Tijdschrift	Organic letters
Volume	21
Nummer van het tijdschrift	23
DOI's	https://doi.org/10.1021/acs.orglett.9b03737
Status	Published - 6-dec.-2019
Extern gepubliceerd	Ja

Toegang tot document

10.1021/acs.orglett.9b03737

Handle.net

Permanente koppeling

Andere bestanden en links

Link naar publicatie in Scopus

Citeer dit

@article{3470ddd4ce0b42cc88ebd47fe13a901c,

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",

note = "Funding Information: We gratefully acknowledge the New Zealand Royal Society (Marsden Fund No. 15-MAU-154). We gratefully thank Ms. Eliza Tarcoveanu (Australian National University, Canberra) for assistance with NMR measurements. Calculations were performed using the supercomputing infrastructure of the Computing Center of the Slovak Academy of Sciences acquired in projects ITMS 26230120002 and 26210120002 supported by the Research \& Development Operational Programme funded by the ERDF. LFP is grateful for the support from the Slovak Research and Development Agency (grant no. APVV-15-0105) and the Scientific Grant Agency of the Slovak Republic (grant no. 1/0777/19). Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2019",

month = dec,

day = "6",

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

language = "English",

volume = "21",

pages = "9574--9578",

journal = "Organic letters",

issn = "1523-7060",

publisher = "AMER CHEMICAL SOC INC",

number = "23",

}

TY - JOUR

T1 - Network Analysis of Substituted Bullvalenes

AU - Yahiaoui, Oussama

AU - Pašteka, Lukáš F.

AU - Blake, Christopher J.

AU - Newton, Christopher G.

AU - Fallon, Thomas

N1 - Funding Information: We gratefully acknowledge the New Zealand Royal Society (Marsden Fund No. 15-MAU-154). We gratefully thank Ms. Eliza Tarcoveanu (Australian National University, Canberra) for assistance with NMR measurements. Calculations were performed using the supercomputing infrastructure of the Computing Center of the Slovak Academy of Sciences acquired in projects ITMS 26230120002 and 26210120002 supported by the Research & Development Operational Programme funded by the ERDF. LFP is grateful for the support from the Slovak Research and Development Agency (grant no. APVV-15-0105) and the Scientific Grant Agency of the Slovak Republic (grant no. 1/0777/19). Publisher Copyright: © 2019 American Chemical Society.

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.

UR - https://www.scopus.com/pages/publications/85075484720

U2 - 10.1021/acs.orglett.9b03737

DO - 10.1021/acs.orglett.9b03737

M3 - Article

C2 - 31746207

AN - SCOPUS:85075484720

SN - 1523-7060

VL - 21

SP - 9574

EP - 9578

JO - Organic letters

JF - Organic letters

IS - 23

ER -

Network Analysis of Substituted Bullvalenes

Samenvatting

Toegang tot document

Handle.net

Andere bestanden en links

Vingerafdruk

Citeer dit