Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals
Author:
Affiliation:
1. Organisch-Chemisches Institut
2. Westfälische Wilhelms-Universität Münster
3. 48149 Münster
4. Germany
5. Center for Multiscale Theory and Computation
6. Institut für Physikalische Chemie
7. Instituto de Física em São Carlos
Abstract
We present a method for simulating EPR spectra based on a combination of classical molecular dynamics using automatically generated force fields and quantum chemical EPR parameter calculations.
Funder
Deutsche Forschungsgemeinschaft
Fundação de Amparo à Pesquisa do Estado de São Paulo
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP05657E
Reference59 articles.
1. The magnetochemistry of verdazyl radical-based materials
2. Playing with organic radicals as building blocks for functional molecular materials
3. Ferromagnetic intermolecular exchange interaction in ethynyl-verdazyl radical crystals
4. Cooperative Magnetism in Crystalline N -Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results
5. Profluorescent verdazyl radicals – synthesis and characterization
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