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INTRODUCTION
This is a web-based visualization of radical stabilities expressed as radical stabilitiy energies (RSE), that can be correlated to bond dissociation energies (BDE).
This software is predominatelly for fast overview of calculated radicals, with options to obtain relevant geometries to redo calculations.
Data presented here is from:
Shkunnikova, Sofia; Zipse, Hendrik; Šakić, Davor
Role of substituents in the Hofmann–Löffler–Freytag reaction.
A quantum-chemical case study on nicotine synthesis
Organic & biomolecular chemistry, 19 (2021), 854-865
doi:10.1039/d0ob02187c
Šakić, Davor; Zipse, Hendrik
Radical Stability as a Guideline in C–H Amination Reactions
Advanced synthesis & catalysis, 358 (2016), 24; 3983-3991
doi:10.1002/adsc.201600629
Hioe, Johnny; Šakić, Davor; Vrček, Valerije; Zipse, Hendrik
The Stability of Nitrogen-Centered Radicals
Organic & biomolecular chemistry, 13 (2015), 1; 157-169
doi:10.1039/C4OB01656D
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DISCLAIMER
The software and results are provided "AS IS", without warranty of any kind, express or implied. In no event shall the authors or copyright holders be liable for any claim, damages or other liability. Good luck!
CREDITS
This software was developed by Davor Šakić, Gabrijel Zubčić, Valerije Vrček and Hendrik Zipse. For details about data formatting, more radicals, and more options please contact Davor Šakić.
Funding: HRZZ, LIGHT-N-RING, 2023.
Institution: University of Zagreb, Faculty of Pharmacy and Biochemistry
