Impact of intermolecular interactions on the spectroscopic signals, energetics, and redox behavior of high valent 237Np (Final Report)
- Univ. of Iowa, Iowa City, IA (United States); University of Iowa
Our studies have led to definitive spectral assignments for neptunyl-neptunyl interactions in aqueous solutions that will be valuable for predicting Np(V) speciation in solution. We have definitively demonstrated how actinyl-hydrogen and actinyl-cation interactions can influence spectral features for uranyl and neptunyl system. In addition, we have developed DFT methodologies to predict enthalpies of formation for uranyl and neptunyl systems and linked stability to chemical descriptors (hydrogen interaction energies or the electrostatic attraction energies). The counterion influenced the rate of Np(V) oxidation to Np(VI) neptunates and [Np(VII)O4OH]3- complexes. Oxidation to Np(VII) during ozonolysis takes place through the presence of hydroxyl radicals.
- Research Organization:
- Univ. of Iowa, Iowa City, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
- DOE Contract Number:
- SC0021420
- OSTI ID:
- 2386987
- Report Number(s):
- DOE-UI--SC0021420-1
- Country of Publication:
- United States
- Language:
- English
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