Gold behaves as hydrogen: Prediction on the existence of a new class of boron-containing radicals,AuBX (X=F,Cl,Br)

Tapan K.Ghanty

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Gold behaves as hydrogen: Prediction on the existence of a new class of boron-containing radicals,AuBX (X=F,Cl,Br)

机译：金表现为氢：预测一类新的含硼自由基AuBX（X = F，Cl，Br）

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In this Communication we have reported the prediction of a new class of compounds,AuBX (with X=F,Cl,Br),using the results obtained from ab initio quantum-chemical calculations.We have compared their electronic structures,bonding,and stability with that of the recently discovered HBX radicals and demonstrated an excellent one-to-one quantitative correspondence between the structures,nature of bonding,and stability of AuBX radicals with the corresponding HBX radicals,which is of considerable significance.Comparison has also been made with the radicals containing other coinage metal atoms,viz.,CuBX and AgBX.Structurally they are found to be quite similar to the HBX radicals.However,the stability in terms of some of the bond dissociation energy values differs considerably from the corresponding values in HBX or AuBX species.This feature is attributed to the unusually high relativistic effects in gold.The present results suggest that AuBX radicals are stable enough to be prepared experimentally in analogy with the experimentally observed HBX radicals.The gold-hydrogen analogy demonstrated here quantitatively would motivate further research to predict gold analogs of novel hydride species and vice versa.

机译：在本通讯中，我们使用从头算量子化学计算得出的结果报告了对新型化合物AuBX（X = F，Cl，Br）的预测。我们比较了它们的电子结构，键合和稳定性与最近发现的HBX自由基之间的关系，证明了AuBX自由基与相应的HBX自由基之间的结构，键的性质以及稳定性之间的一对一的出色定量对应关系，具有重要意义。结构上发现它们与HBX自由基非常相似。但是，在某些键离解能值方面的稳定性与HBX的相应值有很大差异该特征归因于金的异常高的相对论效应。目前的结果表明AuBX自由基足够稳定，可以进行实验与实验观察到的HBX自由基类似。此处定量证明的金氢类似物将激发进一步的研究，以预测新型氢化物的金类似物，反之亦然。

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《The Journal of Chemical Physics》 |2005年第24期|共5页
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Tapan K.Ghanty;
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Gold behaves as hydrogen: Prediction on the existence of a new class of boron-containing radicals,AuBX (X=F,Cl,Br)

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