Please use this identifier to cite or link to this item:
http://doi.org/10.25358/openscience-8758
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 |
Files in This Item:
File | Description | Size | Format | ||
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![]() | experimental_and_theoretical_-20230202120313241.pdf | 5.47 MB | Adobe PDF | View/Open |