Influence of Hybridization and Cooperativity on the Properties of Au-Bonding Interaction: Comparison with Hydrogen Bonds

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• 作者：Qingzhong Li ; Hui Li ; Ran Li ; Bo Jing ; Zhenbo Liu ; Wenzuo Li ; Feng Luan ; Jianbo Cheng ; Baoan Gong ; Jiazhong Sun
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：April 7, 2011
• 年：2011
• 卷：115
• 期：13
• 页码：2853-2858
• 全文大小：765K
• 年卷期：v.115,no.13(April 7, 2011)
• ISSN：1520-5215

文摘

Quantum chemical calculations have been performed to study the hybridization effect in H₂O鈭扐uCH₂CH₃, H₂O鈭扐uCHCH₂, and H₂O鈭扐uCCH dimers, and the cooperativity between the hydrogen bond and Au bonding in three trimers (T1, T2, and T3) composed of one AuCCH and two H₂O molecules. With regard to the organic Au compounds, sp-hybridized AuCCH forms the strongest Au bonding, followed by sp² and then sp³. The C鈭扐u bond is elongated, and its elongation becomes larger with the increase of the s character in hybrid orbitals, whereas the corresponding stretch vibration displays a small blue shift. The positive cooperativity is present for the hydrogen bond and Au bonding in T1 and T2 trimers, whereas the negative cooperativity is found in T3 trimer. The results show that the hybridization effect and cooperative interaction in Au bonding are similar to those in hydrogen bonds. Additionally, an OH路路路Au hydrogen bond is suggested in T1 trimer.