Published October 29, 2024
| Version 1.0.0
Journal article
Theoretical insights into the reduction reaction of Np(VI) by tert-butylhydrazine
- 1. Harbin Engineering University, Harbin, Heilongjiang (CN). Fundamental Science on Nuclear Safety and Simulation Technology Laboratory, College of Nuclear Science and Technology; Chinese Academy of Sciences, Beijing (CN). Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics
- 2. Harbin Engineering University, Harbin, Heilongjiang (CN). Fundamental Science on Nuclear Safety and Simulation Technology Laboratory, College of Nuclear Science and Technology
- 3. Chinese Academy of Sciences, Beijing (CN). Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics
Description
Tert-butylhydrazine ((CH3)3CN2H3) is a potential reductant with exceptional selectivity for the reduction of Np(VI), yet the reduction mechanism of Np(VI) with (CH3)3CN2H3 remains unclear. Herein, we explored the reduction reaction of Np(VI) with (CH3)3CN2H3 using scalar-relativistic density functional theory. We found that the first Np(VI) reduction in pathway I and the second Np(VI) reduction in pathway III is kinetically optimal among three pathways I–III. The reduction nature of Np(VI) is revealed by the bond distance of Np-Oyl and spin density of Np. This work theoretically expands the understanding of Np(VI) reduction with hydrazine derivatives.
Additional details
Identifiers
Publishing Information
- Journal Title
- Journal of Radioanalytical and Nuclear Chemistry
- Journal Volume
- 334
- Journal Issue
- 1
- Journal Page Range
- 995-1006
- ISSN
- 1588-2780
- CODEN
- JRNCDM
INIS
- Country of Publication
- Hungary
- Country of Input or Organization
- Hungary
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S38: RADIATION CHEMISTRY, RADIOCHEMISTRY AND NUCLEAR CHEMISTRY;
- Descriptors DEI
- CHEMICAL BONDS; CHEMICAL REACTION KINETICS; DENSITY; DENSITY FUNCTIONAL METHOD; DISTANCE; HYDRATES; HYDRAZINE; INTERATOMIC DISTANCES; POTENTIALS; REACTION KINETICS; REDUCTION; SPIN; SULFUR 37
- Descriptors DEC
- ANGULAR MOMENTUM; BETA DECAY RADIOISOTOPES; BETA-MINUS DECAY RADIOISOTOPES; CALCULATION METHODS; CHEMICAL REACTIONS; DISTANCE; EVEN-ODD NUCLEI; ISOTOPES; KINETICS; LIGHT NUCLEI; MINUTES LIVING RADIOISOTOPES; NITROGEN COMPOUNDS; NUCLEI; PARTICLE PROPERTIES; PHYSICAL PROPERTIES; RADIOISOTOPES; REACTION KINETICS; SULFUR ISOTOPES; VARIATIONAL METHODS
Optional Information
- Copyright
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