理解金（Au）与卤化氢（HX）配合物中的雷吉姆键及其与氢键的竞争关系。
Understanding Regium Bonds and their Competition with Hydrogen Bonds in Au :HX Complexes.
作者信息
Sánchez-Sanz Goar, Trujillo Cristina, Alkorta Ibon, Elguero José
机构信息
Irish Centre of High-End Computing, Grand Canal Quay, Dublin, 2, Ireland.
School of Chemistry, University College Dublin Belfield, Dublin, 4, Ireland.
出版信息
Chemphyschem. 2019 Jun 17;20(12):1572-1580. doi: 10.1002/cphc.201900354. Epub 2019 May 13.
A theoretical study of the regium and hydrogen bonds (RB and HB, respectively) in Au :HX complexes has been carried out by means of CCSD(T) calculations. The theoretical study shows as overall outcome that in all cases the complexes exhibiting RB are more stable that those with HB. The binding energies for RB complexes range between -24 and -180 kJ ⋅ mol whereas those of the HB complexes are between -6 and -19 kJ ⋅ mol . DFT-SAPT also indicated that HB complexes are governed by electrostatics, but RB complexes present larger contribution of the induction term to the total attractive forces. Au chemical shifts have been calculated using the relativistic ZORA Hamiltonian.
通过耦合簇单双激发并包含微扰三重激发（CCSD(T)）计算方法，对金与卤化氢（Au :HX）配合物中的金键（RB）和氢键（HB）分别进行了理论研究。理论研究的总体结果表明，在所有情况下，呈现金键的配合物比具有氢键的配合物更稳定。金键配合物的结合能在-24至-180 kJ·mol之间，而氢键配合物的结合能在-6至-19 kJ·mol之间。密度泛函理论的对称性适配微扰理论（DFT-SAPT）也表明，氢键配合物受静电作用支配，但金键配合物的诱导项对总吸引力的贡献更大。使用相对论零阶正则近似（ZORA）哈密顿量计算了金的化学位移。
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