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

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Dec 1;71(3):1140-5. doi: 10.1016/j.saa.2008.03.012. Epub 2008 Mar 21.

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.

MeSH terms

  • Amides / chemistry*
  • Chelating Agents / chemistry
  • Chemical Phenomena
  • Ligands
  • Malonates / chemistry*
  • Molecular Conformation
  • Molecular Structure
  • Nitrogen Isotopes
  • Spectroscopy, Fourier Transform Infrared
  • Spectrum Analysis, Raman
  • Succinates
  • Uranyl Nitrate / chemistry*

Substances

  • Amides
  • Chelating Agents
  • Ligands
  • Malonates
  • Nitrogen Isotopes
  • Succinates
  • Uranyl Nitrate
  • malonamide
  • succinamide