期刊
CHEMICAL PHYSICS LETTERS
卷 646, 期 -, 页码 75-80出版社
ELSEVIER
DOI: 10.1016/j.cplett.2016.01.010
关键词
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资金
- National Natural Science Foundation of China [21273063]
- Natural Science Foundation of Heilongjiang Province [B201318]
- Program for Innovative Research Team in University [IRT-1237]
Relativistic density functional theory was used to explore the structural and redox properties of 18 prototypical actinyl silylamides including a variation of metals (U, Np and Pu), metal oxidation states (VI and V) and equatorial ligands. A theoretical approach associated with implicit solvation and spin-orbit/multiplet corrections was proved to be reliable. A marked shift of reduction potentials of actinyl silylamides caused by changes of equatorial coordination ligands and implicit solvation was elucidated by analyses of electronic structures and single-electron reduction mechanism. (C) 2016 Elsevier B.V. All rights reserved.
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