Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np).
Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np).
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DOI：
10.1021/acs.inorgchem.8b00077
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发表时间：
2018-08
影响因子：
4.6
通讯作者：
Andrew C. Behrle;Alexander J. Myers;A. Kerridge;J. Walensky
中科院分区：
文献类型：
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作者：
Andrew C. Behrle;Alexander J. Myers;A. Kerridge;J. Walensky
合成了一系列二硫代氨基甲酸酯M（S_2CNiPr_2）_4（M = Ti，Zr，Hf，Th，U，Np）.这些配合物已通过光谱和X-射线晶体学分析，其特征在于，并已使用密度泛函理论计算检查其键合。计算结果表明，与M-S键相关的共价特征呈现出Hf < Zr < Th < Ti < U> Np的趋势。
In a systematic approach to comparing the molecular structure and bonding in homoleptic transition-metal and actinide complexes, a series of dithiocarbamates, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np), have been synthesized. These complexes have been characterized through spectroscopic and X-ray crystallographic analysis, and their bonding has been examined using density functional theory calculations. Computational results indicate that the covalent character associated with the M-S bonds shows the trend of Hf < Zr < Th < Ti < U ≈ Np.