Structure and Vibrational Spectra of Uranyl Dinitrate Complexes with Water and DMSO

Structural models were designed and spectral characteristics were computed based on DFT calculations for uranyl dinitrate complexes with H2O and DMSO [UO2(NO3)2·2DMSO, UO2(NO3)2·2H2O·2DMSO, UO2(NO3)2·2H2O·4DMSO]. Vibrational IR and Raman spectra of UO2(NO3)2·2DMSO were interpreted using models for bidentate and monodentate coordination of nitrate ions to uranyl. Several spectral signatures that characterized DMSO complexation in the second coordination sphere were identified and had analytical significance.