Absorption band shape in five-coordinated copper(ii) complexes: influence of the Jahn-Teller effect |
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| Institution: | 1. Metal Biochemistry and Oxidative Stress Lab, Center for Natural Science and Humanities, Federal University of ABC - UFABC, Avenida dos Estados 5001, Bloco B, Santo André, SP, Brazil;2. Fellow of Fondazione Umberto Veronesi, Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy;3. Molecular Markers Laboratory, IRCCS Istituto Centro San Giovanni di Dio Fatebenefratelli, Brescia, Italy;4. Department of Laboratory Medicine, Research and Development Division, San Giovanni Calibita Fatebenefratelli Hospital, Isola Tiberina, Rome, Italy;5. Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy;6. Laboratório de Investigação Médica Medicina Nuclear-LIM43, Departamento de Radiologia,Hospital das Clínicas da Faculdade de Medicina, Universidade de São Paulo, Rua Dr Ovídeo Pires de Campos, 872, São Paulo, SP, Brazil;7. Centro Translacional em Oncologia-CTO, Departamento de Radiologia e Oncologia, Hospital das Clínicas da Faculdade de Medicina, Universidade de São Paulo, Av. Dr Arnaldo, 451, São Paulo, SP, Brazil;1. Department of Chemistry, Federal University of Lavras, P.O. Box 3037, Lavras, MG 37200-900, Brazil.;2. Department of Food Science and Technology, Federal University of Lavras, P.O. Box 3037, Lavras, MG 37200-900, Brazil.;3. Department of Soil Science, Federal University of Lavras, P.O. Box 3037, 37200-900, Lavras, MG, Brazil.;1. Hubei Key Laboratory of Processing and Application of Catalytic Materials, College of Chemistry and Chemical Engineering, Huanggang Normal University, Huanggang, 438000, PR China;2. State Key Laboratory of Chemical Engineering, Stoddart Institute of Molecular Science, Department of Chemistry, Zhejiang University, Hangzhou, 310027, PR China;3. Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Wuhan Institute of Technology, Wuhan, 430205, PR China;4. Department of Chemistry, Southern University of Science and Technology (SUSTech), Shenzhen, 518055, PR China;5. State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing, 210023, PR China |
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| Abstract: | A Monte Carlo method has been used to analyze the absorption band shape for A → E electronic transitions, with Jahn-Teller and pseudo-Jahn-Teller interactions included in the Hamiltonian. The results obtained suggest a reconsideration of the assignment of d-d transitions in trigonal bipyramidal copper(II) complexes may be in order. |
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