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
ROR:	https://ror.org/023b0x485
DOI:	http://doi.org/10.25358/openscience-8758
Version:	Published version
Publication type:	Zeitschriftenaufsatz
Document type specification:	Scientific article
License:	CC BY-NC-ND
Information on rights of use:	https://creativecommons.org/licenses/by-nc-nd/4.0/
Journal:	Journal of physical organic chemistry 35 7
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