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Computational insight into complex structures of thorium coordination with N,N'- bis(3-allyl salicylidene)-o-phenylenediamine

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成果类型:
期刊论文
作者:
Lan, Wenbo;Gao, Sha;Lin, Ying-Wu;Liao, Lifu;Wang, Xiaofeng;...
通讯作者:
Nie, Changming
作者机构:
[Lan, Wenbo; Gao, Sha; Liao, Lifu; Lin, Ying-Wu; Nie, Changming; Wang, Xiaofeng] Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China.
通讯机构:
[Nie, Changming] U
Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China.
语种:
英文
关键词:
Crystal structure;Density functional theory;Organic ligands;Thorium
期刊:
Journal of Molecular Modeling
ISSN:
1610-2940
年:
2016
卷:
22
期:
9
页码:
224
基金类别:
National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11275090]; Hunan Provincial Natural Science Foundation for Distinguished Young Scholars [2015JJ1012]; Hunan Provincial Education Department, ChinaHunan Provincial Education Department [12A116]
机构署名:
本校为第一且通讯机构
院系归属:
化学化工学院
摘要:
Theoretical calculations on the structure of Th(IV) complex containing N, N’- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA) were performed using density functional theory (DFT) at the B3LYP/6-311G** level. The geometrical structural parameters and infrared spectra results of the Th(BASPDA)2 from the calculation were compared with the parallel dislocated structure (PDS) obtained in laboratory. The calculated structural parameters were in good agreement with the experimental results. In addition, based on the calculations, a stereoisomer...

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