Sowlati-Hashjin Shahin, Šadek Vojtěch, Sadjadi SeyedAbdolreza, Karttunen Mikko, Martín-Pendás Angel, Foroutan-Nejad Cina
Institute of Biomedical Engineering, University of Toronto, Toronto, Ontario, M5S 3G9, Canada.
CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, CZ-62500, Brno, Czechia.
Nat Commun. 2022 Apr 19;13(1):2069. doi: 10.1038/s41467-022-29504-0.
Recent discovery of an unusual bond between Na and B in NaBH motivated us to look for potentially similar bonds, which remained unnoticed among systems isoelectronic with NaBH. Here, we report a novel family of collective interactions and a measure called exchange-correlation interaction collectivity index (ICI; [Formula: see text]) to characterize the extent of collective versus pairwise bonding. Unlike conventional bonds in which ICI remains close to one, in collective interactions ICI may approach zero. We show that collective interactions are commonplace among widely used organometallics, as well as among boron and aluminum complexes with the general formula [MAR] (A: C, B or Al). In these species, the metal atom interacts more efficiently with the substituents (R) on the central atoms than the central atoms (A) upon forming efficient collective interactions. Furthermore, collective interactions were also found among fluorine atoms of XF systems (X: B or C). Some of organolithium and organomagnesium species have the lowest ICI among the more than 100 studied systems revealing the fact that collective interactions are rather a rule than an exception among organometallic species.
最近在硼氢化钠（NaBH）中发现钠（Na）与硼（B）之间存在一种不同寻常的键，这促使我们去寻找潜在的类似键，而在与硼氢化钠等电子的体系中这些键一直未被注意到。在此，我们报告了一类新型的集体相互作用以及一种称为交换 - 相关相互作用集体性指数（ICI；[公式：见原文]）的量度，以表征集体键合与成对键合的程度。与传统键中ICI接近1不同，在集体相互作用中ICI可能接近零。我们表明，集体相互作用在广泛使用的有机金属化合物中很常见，在通式为[MAR]（A：C、B或Al）的硼和铝配合物中也很常见。在这些物种中，形成有效的集体相互作用时，金属原子与中心原子上的取代基（R）的相互作用比与中心原子（A）的相互作用更有效。此外，在XF体系（X：B或C）的氟原子之间也发现了集体相互作用。在100多个研究体系中，一些有机锂和有机镁物种的ICI最低，这揭示了一个事实，即集体相互作用在有机金属物种中相当普遍，而非个别现象。
