Peculiarities of Chemical Binding in Anhydrous Lead(II) and Tin(II) Hexacyanoferrates(II,III) |
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| Authors: | V. M. Zainullina V. P. Zhukov V. G. Zubkov A. P. Tyutyunnik L. G. Maksimova T. A. Denisova |
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| Affiliation: | (1) Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg |
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| Abstract: | The electronic structure and chemical binding of anhydrous lead and tin hexacyanoferrates(II,III) Pb2Fe(CN)6, Pb1.5Fe(CN)6, and Sn2Fe(CN)6 were studied by the linear muffm-tin orbital (tight binding approximation) and extended Hückel theory methods. The general tendencies of variation for the stability of the Pb–N, Sn–N, Fe–C, and C–N bonds were determined for Pb2Fe(CN)6, Pb1.5Fe(CN)6, and Sn2Fe(CN)6 crystals. Peculiarities of Pb(Sn)–N chemical interactions in the structure of the phases have been found. |
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| Keywords: | electronic structure ab initio calculations chemical binding hexacyanoferrates |
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