Vibrational and resonance Raman study of dithiosquarate
| Autor: | Sandra Regina Mutarelli, Oswaldo Sala, Ana Maria Pereira Neto, Paulo Sérgio da Silva Santos, Norberto S. Gonçalves, Lúcia K. Noda |
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| Rok vydání: | 2003 |
| Předmět: |
Aqueous solution
Organic Chemistry Analytical chemistry chemistry.chemical_element Resonance Molecular physics Potential energy Analytical Chemistry Inorganic Chemistry symbols.namesake chemistry Normal mode Ab initio quantum chemistry methods symbols Thallium Raman spectroscopy Spectroscopy Excitation |
| Zdroj: | Journal of Molecular Structure. 645:185-191 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/s0022-2860(02)00566-5 |
| Popis: | The resonance Raman excitation profiles of the dithiosquarate in the solid state, as its thallium salt, and in aqueous solution as its sodium salts were obtained. The assignment of its vibrational frequencies to the normal modes was carried out on basis of ab initio calculations, using the Lee–Yang–Parr correlation functional and the 6-31+G* basis, and of the potential energy distribution for the calculated frequencies. A correlation between the frequencies of the dithiosquarate, squarate and tetrathiosquarate anions shows good agreement with that obtained using the enhancement factors calculated from the excitation profiles. In the case of dithiosquarate the intensification of non-totally symmetric modes both for the thallium and for the sodium salt suggests the participation of the B-term mechanism, with more than one excited electronic state contributing to the Raman intensities. |
| Databáze: | OpenAIRE |
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