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Front Cover: K2BaSi4: Zintl Concept in Position Space (Z. Anorg. Allg. Chem. 19/2023)
Zeitschrift für anorganische und allgemeine Chemie ( IF 1.4 ) Pub Date : 2023-10-02 , DOI: 10.1002/zaac.202300191
Olga Sichevych 1 , Lev Akselrud 1, 2 , Bodo Böhme 1 , Matej Bobnar 1, 3 , Michael Baitinger 1 , Frank R. Wagner 1 , Yuri Grin 1
Affiliation  

The cover shows a new silicide K2BaSi4, which may be considered a hierarchical homologous of the sodium thallide reported by Eduard Zintl (Angewandte Chemie 52(1939)1). The comparison of conceptual results with the quantum chemical analysis of chemical bonding in position space (ELI-D) reveals charge transfer from cations to silicon; the number of the ELI-D attractors in the valence region around the Si44– anion agreeing with the expectations from the Zintl concept; the populations of the bond and ‘lone-pair’ basins agreeing with the Zintl count for molecular species H4Si4 and deviating for K2BaSi4 solid; the sensitivity of the topology of the ELI-D toward the geometry of the Si44− anion (DOI: 10.1002/zaac.202300116).

中文翻译:

封面:K2BaSi4:位置空间中的 Zintl 概念 (Z. Anorg. Allg. Chem. 19/2023)

封面显示了一种新的硅化物 K 2 BaSi 4,它可以被认为是 Eduard Zintl (Angewandte Chemie 52(1939)1) 报道的卤化钠的分级同系物。概念结果与位置空间化学键的量子化学分析 (ELI-D) 的比较揭示了电荷从阳离子到硅的转移;Si 4 4-阴离子周围价电子区中 ELI-D 吸引子的数量与 Zintl 概念的预期一致;键和“孤对”盆地的数量与分子种类 H 4 Si 4的 Zintl 计数一致,但与 K 2 BaSi 4的偏差坚硬的; ELI-D 的拓扑结构对 Si 4 4−阴离子几何结构的敏感性 (DOI: 10.1002/zaac.202300116)。
更新日期:2023-10-03
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