title: Computational insight into complex structures of thorium coordination with N, N'- bis(3-allyl salicylidene)-o-phenylenediamine.
abstract: 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 SFS (staggered finger " + " structure) of the Th(BASPDA)2 complex was forecasted by the analysis of a comprehensive method. The charge distribution, structural parameters, bond order indices, spectral properties and thermodynamic properties as well as the molecular orbitals of the two possible crystal structures of Th(BASPDA)2 were also systematically studied. It was expected that this work could provide insightful information for understanding the properties of Th (BASPDA)2 complex at the molecular level.
authors: School of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
authors: Wenbo
authors: W
authors: Lan
authors: School of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
authors: Sha
authors: S
authors: Gao
authors: School of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
authors: Ying-Wu
authors: YW
authors: Lin
authors: School of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
authors: Lifu
authors: L
authors: Liao
authors: School of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China.
authors: Xiaofeng
authors: X
authors: Wang
authors: School of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China. niecm196132@163.com.
authors: Changming
authors: C
authors: Nie
keywords: Crystal structure; Density functional theory; Organic ligands; Thorium