Pablo ROSEIRO (Laboratoire de Chimie Quantique, Strasbourg)
LThe seminar will take place in the Auditorium and by videoconference via Zoom :
Open-shell systems continuously attract much attention with potential practical applications. Organic
moieties can be the siege of intriguing photo-induced processes that may lead to singlet fission.
Organic radical based compounds often exhibit valence tautomerism properties. They are considered
as good candidates for Spin CrossOver applications. Recently, Brook et al. have synthesized and
characterized a promising Cobalt(II)-verdazyl compound with an unusual and unexplained behavior.
Wishing to elucidate the experimental observations, we carried out wavefunction ab-initio calculations
to shed some light onto the low-energy spectroscopy. The reading of the wave-function using localized
description allows one rationalize the spin states generation.
Our goal is to demonstrate the intrication between the different partners along the spectroscopy.
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