期刊论文

Nie, Chang-Ming

英文

核技术(英文版)

1001-8042

2016

27

5

124-1-124-8

10.1007/s41365-016-0107-5

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11275090, 51574152]; Hunan Provincial Natural Science Foundation for Distinguished Young Scholars [2015JJ1012]; Scientific Research Fund of Hunan Provincial Education Department, ChinaHunan Provincial Education Department [12A116]

本校为第一且通讯机构

We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(IV) coordinates with N, N'-bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA), i.e., U(BASPDA)_2. The results indicated that the coordination complex of U(BASPDA)_2 could form two different structures with a ratio of 1:2. One was a parallel dislocation structure (PDS-U), in which the two BASPDAs' middle benzene rings adopted a parallel dislocation with an angle of 56.64°, and the other was a staggered finger ...