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Reaction mechanism of synthetic thorium sulfides: theoretical calculation study.
Journal of Molecular Modeling ( IF 2.2 ) Pub Date : 2020-05-09 , DOI: 10.1007/s00894-020-04392-7
Huifeng Zhao 1 , Peng Li 1, 2 , Meigang Duan 1 , Feng Xie 3 , Jie Ma 1, 2
Affiliation  

Actinide sulfides are especially significant in actinide chemistry because of their potentials that are used as nuclear fuel and the wide variety of their stoichiometries and physical properties. It is essential for studying the synthesis mechanism of actinide sulfides. In this study, the reactions of thorium cation Th2+ with the facile sulfur-atom donor OCS to produce thorium sulfides have been systematically explored by using density functional. The detailed insights of the primary reaction and secondary reaction paths are reported. We investigated that the multiple bonding characters and complexes involved in reaction exhibit significant covalent character. The reaction rate indicated that the tunneling effect is small compared with the effect of temperature on the rate. This study addresses some of the current limitation in understanding the detailed reaction information of Th2++OCS.

中文翻译:

合成硫化or的反应机理:理论计算研究。

act系元素硫化物在act系元素化学中尤为重要,因为它们可用作核燃料的潜力以及多种化学计量和物理性质。研究studying系元素硫化物的合成机理至关重要。在这项研究中,or阳离子Th 2+的反应用密度泛函系统地研究了用容易的硫原子供体OCS生产硫化or的方法。报告了一级反应和二级反应路径的详细见解。我们调查了反应中涉及的多重键和络合物表现出明显的共价特征。反应速率表明,与温度对速率的影响相比,隧穿效应小。这项研究解决了目前在理解Th 2+ + OCS详细反应信息方面的一些局限性。
更新日期:2020-05-09
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