The “chemical tug-of-war” in carborane clusters: distinct tuning on different sides of the cluster†‡

IF 6.1 1区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Frontiers Pub Date : 2024-10-30 DOI:10.1039/D4QI02566K

Dániel Buzsáki, Dalma Gál, Balázs Szathmári, Tamás Holczbauer, Antal Udvardy, Júlia Kertész Szilágyiné, Denis Kargin, Clemens Bruhn, Rudolf Pietschnig and Zsolt Kelemen

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Abstract

The special C–C bond in icosahedral closo-dicarbadodecaboranes and its high plasticity have been highlighted several times, which is reflected in the ease of tuning the C–C bond distance with different substituents. Apart from this special case, the other bonds within the carborane clusters have not been investigated yet. DFT calculations demonstrated that the elongation of C–B and B–B bonds is ruled by the same effects as the well-investigated C–C bond; however, stretching of B–B generally requires more energy. These results indicate that the bonds of the carborane clusters do not differ significantly; in fact, they possess similar properties. The computational results encouraged us to synthesize the most promising derivatives. The distinct tuning was achieved by the variation of π-donor substituents. In the case of the 9,10-m-carboranyl-disulfanide derivatives, the B9–B10 bond distance is elongated up to 1.92(2) Å.

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碳硼烷团簇中的 "化学拉锯战"：团簇不同侧面的不同调谐

二十面体封闭二碳酸十二硼烷中特殊的 C-C 键及其高可塑性已被多次强调，这体现在不同取代基易于调整 C-C 键的距离。除了这种特殊情况，人们还没有研究过碳硼烷簇内的其他键。DFT 计算表明，C-B 和 B-B 键的伸长与已研究过的 C-C 键的伸长受相同的影响；然而，B-B 键的伸长需要更多的能量。这些结果表明，碳硼烷团簇的键并无明显差异；事实上，它们具有相似的性质。良好的计算结果促使我们合成了最有前景的衍生物。我们通过改变π-载体取代基实现了独特的调谐。在元硼烷衍生物的二硫化物衍生物中，B9-B10 键的距离被拉长到 1.92(2) Å。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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