Nuclear Science and Techniques

《核技术》(英文版) ISSN 1001-8042 CN 31-1559/TL     2019 Impact factor 1.556

Nuclear Science and Techniques ›› 2016, Vol. 27 ›› Issue (5): 124 doi: 10.1007/s41365-016-0107-5

• NUCLEAR CHEMISTRY,RADIOCHEMISTRY,RADIOPHARMACEUTICALS AND NUCLEAR MEDICINE • Previous Articles     Next Articles

Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine

Wen-Bo Lan, Sha Gao, Ying-Wu Lin, Guo-Wen Peng, Chang-Ming Nie   

  1. School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China
  • Contact: Chang-Ming Nie E-mail:niecm196132@163.com
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Wen-Bo Lan, Sha Gao, Ying-Wu Lin, Guo-Wen Peng, Chang-Ming Nie. Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine.Nuclear Science and Techniques, 2016, 27(5): 124     doi: 10.1007/s41365-016-0107-5
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Abstract:

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, N0- 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 ‘‘?’’ structure (SFS-U), in which the two BASPDAs employed the staggered finger ‘‘?’’ shape. The binding energies, charge distribution, spectral properties, thermodynamic properties, molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.

Key words: Density functional theory, N, N0- bis(3-allyl salicylidene)-o-phenylenediamine, Uranium