Air-stable diradical dications with ferromagnetic interaction exceeding the thermal energy at room temperature: from a monomer to a dimer
Tóm tắt
Two tetraazacyclophane dications (12+ and 22+) with different remote substituents have been synthesized, isolated and characterized. Their electronic structures and physical property were studied by various spectroscopic techniques, single crystal X-ray diffraction, super conducting quantum interference device (SQUID) measurements and theoretical calculations. The dications have triplet ground states with ferromagnetic interaction exceeding the thermal energy at room temperature. The solid-state structures of these species were tunable by substituent effect, with 12+ as a monomer and 22+ as a dimer.
Tài liệu tham khảo
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X-ray data for 1 2+ and 2 2+ are listed in Table S1 in the Supporting Information online. CCDC-1534033 and 1543240 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from the Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif
All calculations were performed using the Gaussian 09 program suite. Frisch MJ, et al. Gaussian 09. Revision B.01. Wallingford, CT: Gaussian, Inc., 2010. See Supporting Information for coordinates and full citation
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