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

Ghanty TK

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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. (c) 2005 American Institute of Physics.

机译：在本通报中，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的预测（X = F，Cl，Br）。我们将它们的电子结构，键合和稳定性与最近发现的HBX自由基进行了比较，并证明了AuBX自由基的结构，键合性质和稳定性与相应的HBX自由基之间极好的一对一定量对应关系，具有重要意义。还与包含其他硬币金属原子的自由基，即CuBX和AgBX进行了比较。在结构上发现它们与HBX自由基非常相似。但是，就某些键解离能值而言，稳定性与HBX或AuBX物种中的相应值存在很大差异。此功能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，可以与实验观察到的HBX自由基类似地通过实验制备。定量证明的金氢类比将激发进一步的研究来预测新型氢化物的金类似物，反之亦然。（c）2005年美国物理研究所。

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《The Journal of Chemical Physics》 |2005年第24期|共4页
作者
Ghanty TK;
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正文语种 eng
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CLUSTERS; TRANSITION; CHEMISTRY; HALOGEN; DIMERS; ZR; TI;

机译：集群;过渡;化学;卤代烷;二聚体;ZR;TI;

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1. Gold behaves as hydrogen: Prediction on the existence of a new class of boron-containing radicals,AuBX (X=F,Cl,Br) [J] . Tapan K.Ghanty The Journal of Chemical Physics . 2005,第24期

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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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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