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

C A Téllez Soto, A N M Carauta, J W de M Carneiro

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 71(3) , 1140-5, (2008)

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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.