Magnetic, vibrational, and optical techniques are combined with density functional calculations to elucidate the electronic structure of the diamagnetic mononuclear side-on CuII-superoxo complex. The electronic nature of its lowest singlet/triplet states and the ground-state diamagnetism are explored. The triplet state is found to involve the interaction between the Cu xy and the superoxide pi v * orbitals, which are orthogonal to each other. The singlet ground state involves the interaction between the Cu xy and the in-plane superoxide pi v * orbitals, which have a large overlap and thus strong bonding. The ground-state singlet/triplet states are therefore fundamentally different in orbital origin and not appropriately described by an exchange model. The ground-state singlet is highly delocalized with no spin polarization.
CITATION STYLE
Chinomi, N., Leelajindakrairerk, M., Boontaklang, S., & Chompoo-Inwai, C. (2017). Design and Implementation of a smart monitoring system of a modern renewable energy micro-grid system using a low-cost data acquisition system and LabVIEW TM program. Journal of International Council on Electrical Engineering, 7(1), 142–152. https://doi.org/10.1080/22348972.2017.1345226
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