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Authors: Jochem, Matthias
Limbach, Daniel
Glang, Stefan
Haspel, Tobias
Detert, Heiner
Title: Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines
Online publication date: 2-Feb-2023
Year of first publication: 2022
Language: english
Abstract: The isomerization of tristriazolotriazione with tangential substituents to radial isomers occurs in a cascade of three ring opening/rotation/ring closure steps of the central triazine. Donor substitution accelerates the isomerization which can be catalyzed by Brønsted acids. The velocity of the rearrangements drops with each step by a factor of 4, whereas the gain in heat of formation increases. Density functional theory (DFT) calculations led to transition states; their energies correspond to the experimental data. Threefold isomerization strongly affects the mesomorphic properties.
DDC: 540 Chemie
540 Chemistry and allied sciences
Institution: Johannes Gutenberg-Universität Mainz
Department: FB 09 Chemie, Pharmazie u. Geowissensch.
Place: Mainz
Version: Published version
Publication type: Zeitschriftenaufsatz
Document type specification: Scientific article
License: CC BY-NC-ND
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Journal: Journal of physical organic chemistry
Pages or article number: 4346
Publisher: John Wiley & Sons, Ltd
Publisher place: Chichester
Issue date: 2022
ISSN: 1099-1395
Publisher DOI: 10.1002/poc.4346
Appears in collections:DFG-491381577-H

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