The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
J Chem Phys. 2011 Aug 21;135(7):074304. doi: 10.1063/1.3626142.
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.
在本文中，我们进行了量子化学计算，以研究 HCCH···AuX（X = OH、F、Cl、Br、CH(3)、CCH、CN 和 NC）体系中的π Au 键。为了进行比较，我们还研究了 HCCH···Au(+)和 H(2)CCH(2)···AuF 配合物。报道了 MP2 水平下的平衡几何形状和红外光谱。在 MP2 和耦合簇单双三水平下计算了相互作用能。自然键轨道结果支持 Dewar-Chatt-Duncanson 模型。此外，我们还关注了 X 原子对几何形状、相互作用能和轨道相互作用的影响，以及 HCCH···AuF 和 H(2)CCH(2)···AuF 配合物之间的比较。尽管这些配合物中的π Au 键本质上是静电的，但共价性质的权重也很重要。
