Prediction and characterization of HCCH···AuX (X = OH, F, Cl, Br, CH3, CCH, CN, and NC) complexes: a π Au-bond.
Prediction and characterization of HCCH···AuX (X = OH, F, Cl, Br, CH3, CCH, CN, and NC) complexes: a π Au-bond.
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DOI：
10.1063/1.3626142
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发表时间：
2011-08
期刊：
影响因子：
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通讯作者：
Hui Li;Qingzhong Li;Ran Li;Wenzuo Li;Jian-Bo Cheng
中科院分区：
文献类型：
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作者：
Hui Li;Qingzhong Li;Ran Li;Wenzuo Li;Jian-Bo Cheng
本文用量子化学方法研究了HCCH···AUX(X=OH、F、Cl、Br、CH(3)、CCH、CN和NC)体系中的πAu键。为了比较，我们还研究了HCCH···Au(+)和H(2)CCH(2)···AUF络合物。报道了分子在MP2水平上的平衡几何构型和红外光谱。在MP2能级和耦合团簇单双三能级上计算了相互作用能。自然键轨道的计算结果支持Dewar-Chatt-Duncanson模型。重点研究了X原子对配合物的几何构型、相互作用能和轨道相互作用的影响，并与H(2)CCH(2)···AUF进行了比较。虽然这些络合物中的πAu键本质上是静电的，但共价性的重量也是重要的。
In this article, we performed quantum chemical calculations to study the π Au-bond in the HCCH···AuX (X = OH, F, Cl, Br, CH(3), CCH, CN, and NC) system. For comparison, we also investigated the HCCH···Au(+) and H(2)CCH(2)···AuF complexes. The equilibrium geometries and infrared spectra at the MP2 level were reported. The interaction energies were calculated at the MP2 and coupled-cluster single double triple levels. The natural bond orbital results support the Dewar-Chatt-Duncanson model. Moreover, we focused on the influence of X atom on the geometries, interaction energies, and orbital interactions as well as the comparison between HCCH···AuF and H(2)CCH(2)···AuF complexes. Although the π Au-bond in these complexes is electrostatic in nature, the weight of covalent nature is also important.