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

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(BASP...

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Bibliographic Details
Published in:Nuclear science and techniques 2016-10, Vol.27 (5), p.43-50, Article 124
Main Authors: Lan, Wen-Bo, Gao, Sha, Lin, Ying-Wu, Peng, Guo-Wen, Nie, Chang-Ming
Format: Article
Language:English
Subjects:
Energy
Hadrons
Heavy Ions
Nuclear Energy
Nuclear Physics
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Summary: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 “+” 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.
ISSN:1001-8042
2210-3147
DOI:10.1007/s41365-016-0107-5