title: DFT studies of structure and vibrational frequencies of isotopically substituted diamin uranyl nitrate using relativistic effective core potentials.
abstract: The infrared and Raman spectra of UO(2)(NH(3))(2)(NO(3))(2) with (14)NH(3)/(15)NH(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.
authors.affiliation: Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense-UFF, Outeiro de S. J. Batista, s/n, 24.020-150, Niterói, RJ, Brazil.
authors.forename: C A Téllez
authors.initials: CA
authors.lastname: Soto
authors.forename: A N M
authors.initials: AN
authors.lastname: Carauta
authors.forename: J W de M
authors.initials: JW
authors.lastname: Carneiro
mesh_terms: D000577:Amides / Q000737:chemistry*; D002614:Chelating Agents / Q000737:chemistry; D055598:Chemical Phenomena; D008024:Ligands; D008314:Malonates / Q000737:chemistry*; D008968:Molecular Conformation; D015394:Molecular Structure; D009587:Nitrogen Isotopes; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013386:Succinates; D014502:Uranyl Nitrate / Q000737:chemistry*
chemical_list: D000577:Amides; D002614:Chelating Agents; D008024:Ligands; D008314:Malonates; D009587:Nitrogen Isotopes; D013386:Succinates; D014502:Uranyl Nitrate; C008314:malonamide; C011116:succinamide