International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
5 years ago

Effect of deprotonation on the magnetic exchange coupling constant of fluorene-based verdazyl diradical: A computational study

Effect of deprotonation on the magnetic exchange coupling constant of fluorene-based verdazyl diradical: A computational study
Suranjan Shil
The magnetic behavior of the fluorene bridged verdazyl diradicals has been studied theoretically in their neutral and deprotonated states. The deprotonation of C9-H site of the fluorene ring opens a new coupling pathway, which changes the nature of magnetic coupling. The transmission spectra analysis reveals that the transmission through fluorine has also increased due to the opening of a new coupling path after deprotonation. The magnetic behavior of the fluorene bridged verdazyl diradicals have been studied theoretically in their neutral and deprotonated states. The deprotonation of the C9-H site in fluorene ring opens a new coupling pathway, which increases the magnetic coupling strength. The transmission spectra analysis shows that the transmission through fluorine is also increased due to opening of a new coupling path after deprotonation.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25543

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