Structure and vibrational IR spectra of a UCl4⋅2DMSO complex

Autor:	A. P. Zazhogin, M. B. Shundalau, D. S. Umreiko, A. I. Komyak, P. S. Chybirai
Rok vydání:	2012
Předmět:	Infrared spectroscopy chemistry.chemical_element Uranium Condensed Matter Physics Hybrid functional chemistry.chemical_compound chemistry Computational chemistry Atom Molecule Physical chemistry Density functional theory Uranium tetrachloride Spectroscopy Basis set
Zdroj:	Journal of Applied Spectroscopy. 79:165-172
ISSN:	1573-8647 0021-9037
Popis:	Structural models are designed and spectral characteristics are computed based on DFT calculations for a complex of uranium tetrachloride with two molecules of dimethylsulfoxide (UCl4⋅2DMSO). The calculations were carried out using a B3LYP hybrid functional in the LANL2DZ effective core potential approximation for the uranium atom and a cc-pVDZ all-electron basis set for all other atoms. Two structural variants were found for the complex. In the first of them, which is more stable, DMSO molecules are coordinated to the central uranium atom through oxygen atoms whereas in the second one, whose energy is 225 kJ/mol higher, the coordination proceeds through sulfur atoms. The obtained spectral characteristics are analyzed and compared with experimental data. Spectral features that are characteristic of the complexation process are identified. The adequacy of the proposed models and the agreement between calculation and experiment are demonstrated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e52c230d308d25e341aec5e6216c95ca https://doi.org/10.1007/s10812-012-9579-1 Zobrazit plný text záznamu Plný text ve formátu PDF