Boron di- and tri-cations.
Boron di- and tri-cations.
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硼二阳离子和三阳离子。
DOI：
10.1039/b810575h
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发表时间：
2008
影响因子：
4
通讯作者：
A. Cowley
中科院分区：
文献类型：
--
作者：
I. Vargas;M. Findlater;A. Powell;K. Vasudevan;A. Cowley
回顾了以前关于硼二阳离子和三阳离子的工作。通过测定 [(4-Mepy)4B]Br3 和 [py3BH]Br2 的单晶 X 射线结构，探讨了此类化合物的代表性实例的结构化学。通过DFT方法研究了聚阳离子[(py)3BH]2+、[(py)3BBr]2+、[(4-Mepy)3BH]2+、[(4-Mepy)4B]3+、[(Me3P)3BH]2+和[(Me3P)4B]3+的电子结构。这些阳离子上的原子电荷通过 Mulliken、自然总体分析 (NPA)、Hirschfeld 和 Voronoi 变形密度 (VDD) 方法进行评估。
Previous work on boron di- and tri-cations is reviewed. The structural chemistry of representative examples of these classes of compound has been probed by determination of the single-crystal X-ray structures of [(4-Mepy)4B]Br3 and [py3BH]Br2. The electronic structures of the polycations [(py)3BH]2+, [(py)3BBr]2+, [(4-Mepy)3BH]2+, [(4-Mepy)4B]3+, [(Me3P)3BH]2+ and [(Me3P)4B]3+ have been examined by DFT methods. The atomic charges on these cations were evaluated by Mulliken, natural population analysis (NPA), Hirschfeld and Voronoi deformation density (VDD) methods.