Electronic structure and spectra of oxothiometalates MO4—nSn2− (M = Mo, W;n = 0–4)
| Autor: | Achim Müller, Ekkehard Diemann, R. Jostes |
|---|---|
| Rok vydání: | 1986 |
| Předmět: |
chemistry.chemical_classification
Stereochemistry Electronic structure Electron acceptor Condensed Matter Physics Biochemistry Extended Hückel method Spectral line Molecular electronic transition Crystallography Chemical bond chemistry Transition metal Physical and Theoretical Chemistry Inorganic compound |
| Zdroj: | Journal of Molecular Structure: THEOCHEM. 137:311-328 |
| ISSN: | 0166-1280 |
| DOI: | 10.1016/0166-1280(86)80126-9 |
| Popis: | SCCC-EH MO calculations on MoO4—nSn2− (n = 0–4) and WX42− (X = O, S) have been carried out. On the basis of the calculations, experimental, and empirical observations, the electronic spectra of the oxothiometalates MO4—nSn2− (M = Mo, W; n = 0–4) can be assigned almost completely in terms of different types of L → M charge transfer transitions. The calculations explain the bond strength relations n(MO) > n(MS) and n(WX) > n(MoX) and also other chemical and physical properties of these species (stronger σ-bonding for MW, stronger π-bonding for XO) as well as the extraordinary electronic properties of the species MO4—nSn2− (n = 2, 3, 4) which are strong electron acceptor ligands towards additional metal centres. A new parameter set for SCCC-EH calculations on 5d transition metal complexes is given. The assignment for MoS 42− is supported by an analysis of the spectrum of [NCCu(MoS4)]2−. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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