Quantum chemistry of OsCl62− photoaquation products and the reaction scheme
| Autor: | Evgeni M. Glebov, Svetlana G. Matveeva, Marina V. Rogozina, Roman G. Fedunov |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Quantum chemical
Materials science Absorption spectroscopy 010405 organic chemistry Reaction scheme 010402 general chemistry 01 natural sciences Quantum chemistry Dissociation (chemistry) Spectral line 0104 chemical sciences Physical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Photochemical & Photobiological Sciences. 18:1122-1129 |
| ISSN: | 1474-9092 1474-905X |
| DOI: | 10.1039/c8pp00553b |
| Popis: | Quantum chemical calculations (CASSCF and XMCQDPT level of theory, IMCP-SR1 and SBKJC basis sets) of the structures and electronic absorption spectra of the OsIVCl5(H2O)− and OsIVCl5(OH)2− complexes, which are the products of OsIVCl62− photoaquation, were performed. The satisfactory agreement between the experimental and calculated spectra was achieved using both triplet and quintet manifolds. The dissociation of the aquacomplex with the formation of the hydroxocomplex was explained by the thermochemical data. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink