A theoretical study of electronic structures and intermolecular magnetic interactions for spiro-biphenalenyls |
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| Institution: | 1. Department of Chemistry, Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Studentski trg 14, 11000 Belgrade, Serbia;2. Faculty of Chemistry, University of Belgrade, P.O. Box 158, 11001 Belgrade, Serbia;3. Faculty of Agriculture, University of Belgrade, Nemanjina 6, 11080 Belgrade-Zemun, Serbia;4. Department of Experimental Oncology, Institute of Oncology and Radiology of Serbia, Pasterova 14, 11000 Belgrade, Serbia;5. Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, Weinberg 3, D-06120 Halle (Saale), Germany;1. Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia;2. Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, 1000 Ljubljana, Slovenia;3. Institute of Nuclear Sciences ‘Vinča’, Condensed Matter Physics Laboratory, P.O. Box 522, 11001 Belgrade, Serbia;1. Department of Chemical Sciences, Tezpur University, Napaam 784028, Assam, India;2. Department of Chemistry, Cotton College State University, Guwahati 781001, Assam, India |
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| Abstract: | In order to inquire into the mechanism of the change in the magnetism of spiro-biphenalnyls, intermolecular magnetic interaction has been investigated in terms of the effective exchange integral of the Heisenberg model for dimeric pairs of diethyl-substituted spiro-biphenalenyl. Variation of the magnetic interaction with respect to temperature has been evaluated for X-ray crystallographic structures at several temperature points by Kohn–Sham hybrid-DFT. The intermolecular magnetic interactions have been calculated for the π-dimers to be antiferromagnetic at each temperature, which has decreased by approximately 30% in the magnitude from 100 to 173 K. In addition, the interactions have been almost none at 100 and 173 K except for one pair and the remaining pair had ferromagnetic interaction. Therefore, it has been found that the change in their magnetism is understood by the formation of a ferromagnetic dimer-pair at 173 K. Moreover, the natural orbital analysis for the electronic structure of diethyl-substituted spiro-biphenelenyl has shown our solutions are essentially identified to Haddon’s proposal in terms of the valence bond picture. |
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