DFT studies of structure and vibrational frequencies of isotopically substituted diamin uranyl nitrate using relativistic effective core potentials

The infrared and Raman spectra of UO 2(NH 3) 2(NO 3) 2 with 14NH 3/ 15NH 3 isotopic substitution were measured. The structure was optimized and the vibrational spectrum was calculated by DFT (B3LYP/6-31G(d)) methodology using relativistic effective core potential for U atom. The results for force co...

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Bibliographic Details
Published in:	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 71; no. 3; pp. 1140 - 1145
Main Authors:	Soto, C.A. Téllez, Carauta, A.N.M., Carneiro, J. W. de M.
Format:	Journal Article
Language:	English
Published:	England Elsevier B.V 01-12-2008
Subjects:	Amides - chemistry Chelating Agents - chemistry Chemical Phenomena DFT Ligands Malonates - chemistry Molecular Conformation Molecular Structure Nitrogen Isotopes Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Succinates Uranyl compounds Uranyl Nitrate - chemistry Vibrational frequencies Uranyl compounds Vibrational frequencies DFT
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Summary:	The infrared and Raman spectra of UO 2(NH 3) 2(NO 3) 2 with 14NH 3/ 15NH 3 isotopic substitution were measured. The structure was optimized and the vibrational spectrum was calculated by DFT (B3LYP/6-31G(d)) methodology using relativistic effective core potential for U atom. The results for force constant and vibrational frequencies support the experimental assignments and the proposed model, mainly in the far-infrared region, where the metal–ligand bond and lattice vibrations are observed. Based on the theoretical findings and the observed spectra a structure of distorted D 2h symmetry with the nitrate group acting like bidentate ligands for the UO 2(NH 3) 2(NO 3) 2 is proposed.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1386-1425
DOI:	10.1016/j.saa.2008.03.012