Anhydrous tin and lead hexacyanoferrates (II). Part II. Electronic structure and chemical bonding |
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| Affiliation: | 1. Department of Chemistry, Jadavpur University, Kolkata 700032, India;2. Institut de Tècniques Energètiques and Centre for Research in Nanoengineering, Universitat Politècnica de Catalunya, 08028 Barcelona, Spain;3. Dipartimento di Chimica, Fisica e Ambiente, Università di Udine, 33100 Udine, Italy;4. Department of Physics, Goa University, Goa 403206, India;5. Elettra-Sincrotrone Trieste S.C.p.A., s.s. 14, km 163.5, I-34149 Basovizza, Trieste, Italy;1. Fuel Cell Research Center (ZBT GmbH), Carl-Benz-Str. 201, 47057 Duisburg, Germany;2. Laboratory of Measurement and Sensor System Techniques, Technische Universität Dresden, Helmholtzstraße 18, 01069 Dresden, Germany;3. IFW Dresden, SAWLab Saxony, P.O. Box 270116, 01171 Dresden, Germany |
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| Abstract: | The electronic structure and chemical bonding of anhydrous tin and lead hexacyanoferrates (II) have been studied using the linear muffin-tin orbital method in the tight-binding minimal basis set approximation and semi-empirical Hückel method. The hybridised s- and p-states of CN-groups were shown to have a dominant influence on the electronic structure of these compounds, that results in strong splitting of iron d-states. The chemical bonding C–N and Fe–C in the [Fe(CN)6]4–-complex are mainly covalent. Bonds between Pb(Sn) and N atoms are more weak covalent and anisotropic. The low stability of tin hexacyanoferrate is due to high anisotropy of Sn–N bonding. |
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