We have located links that may give you full text access.
Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies.
Physical Chemistry Chemical Physics : PCCP 2016 October 13
In all but the simplest crystal structures, the identification of all relevant interactions between magnetic sites as well as the setup of magnetic model spaces, which are necessary for modeling macroscopic magnetism, are tedious and error-prone tasks. Here, we present a procedure to generate magnetic susceptibility versus temperature curves using only a crystal structure as input. The procedure, which is based on the first-principles bottom-up approach [Deumal et al., J. Phys. Chem. A, 2002, 106, 1299], is designed in a way to require as little user interference as possible. We employ quantum chemical calculations to parametrize a Heisenberg Hamiltonian, which is set up and diagonalized for different magnetic model spaces to ensure convergence of the model. We apply the procedure to several 6-oxo-verdazyl radical structures, including newly synthesized compounds, and compare the results to data we obtained from magnetic susceptibility measurements as well as published data to further benchmark our procedure. Furthermore, the different impact of certain dominating coupling constants is systematically analyzed.
Full text links
Related Resources
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app