Chemistry of Electronically Excited Ruthenium Polypyridine Complexes: III.1 Electronic Structure of Complexes cis-[Ru(2,2'-bpy)2(4,4'-bipy)(X)]q |
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Authors: | Sizova O. V. Sizov V. V. Ershov A. Yu. Nikol'skii A. B. Baranovskii V. I. Shashko A. D. |
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Affiliation: | (1) St. Petersburg State University, St. Petersburg, Russia |
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Abstract: | The results of ab initio quantum-chemical calculations of isolated ruthenium(II) complexes cis- [Ru(bpy)2(bipy)(X)]44q (bpy is 2,2'-bipyridyl, bipy is 4,4'-bipyridyl; X = NH3, Cl-, Br-, CN-, NO-2, ONO-, MeCN, and NO+) are presented. Analysis of the charge distributions and the orbital structures of the complex ions points to absence of strong -acceptor bonds Ru-bpy, Ru-bipy, and Ru-X (X = NO+), to delocalization of -electron density under the action of strong donors X, to localized nature of lowest unoccupied molecular orbitals, and to special position of the nitrosyl complexes in this series. |
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