Equivalent and Complement of the ω-Bonding Model and Charge-Shift Bonding Model: A Natural Bond Orbital/Natural Resonance Theory/Atoms in Molecules Investigation via Cu/Ag/Au Bonding in BMX (B = H2O, H2S, NH3, and PH3; M = Cu, Ag, and Au; and X = F, Cl, Br, and I)
Equivalent and Complement of the ω-Bonding Model and Charge-Shift Bonding Model: A Natural Bond Orbital/Natural Resonance Theory/Atoms in Molecules Investigation via Cu/Ag/Au Bonding in BMX (B = H2O, H2S, NH3, and PH3; M = Cu, Ag, and Au; and X = F, Cl, Br, and I)
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DOI：
10.1021/acs.jpclett.3c01217
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发表时间：
2023-06-01
影响因子：
5.7
通讯作者：
Wang，Jin
中科院分区：
文献类型：
--
作者：
Song，Junjie;Fu，Lei;Wang，Jin
化学键是化学家的逻辑语言。两种新的共振成键模型，ω-成键和电荷位移（CS）成键，越来越受到化学家的欢迎。采用自然键轨道（NBO）、自然共振理论（NRT）和分子中原子（AIM）方法研究了BMX（B = H2O、H2S、NH3和PH 3; M = Cu、Ag和Au; X = F、Cl、Br和I）配合物中Cu/Ag/Au键合.主要目的是通过Cu/Ag/Au成键揭示ω成键模型与CS成键模型之间的联系。研究表明，Cu/Ag/Au键同时具有ω键和CS键的特征。进一步的研究发现，ω-成键模型和CS成键模型在理解所研究的Cu/Ag/Au成键方面是等价的，并且相互补充。另一个有趣的发现是ω键模型中的ω符号的含义。这些发现有助于促进对更多类似的ω-键合复合物的通讯和CS键合的理解。
Chemical bonding is the language of logic for chemists. Two new resonance bonding models, ω-bonding and charge-shift (CS) bonding, are gaining popularity among chemists. This study investigated the Cu/Ag/Au bonding in BMX (B = H2O, H2S, NH3, and PH3; M = Cu, Ag, and Au; and X = F, Cl, Br, and I) complexes using natural bond orbital (NBO) analysis, natural resonance theory (NRT), and atoms in molecules (AIM) method. The main aim is to reveal the relation between ω-bonding model and CS bonding model via Cu/Ag/Au bonding. Our studies demonstrate that the Cu/Ag/Au bonds exhibit the characteristics of both ω-bonding and CS bonding. Further studies found that ω-bonding and CS bonding models are equivalent and complement each other in understanding the studied Cu/Ag/Au bonding. Another interesting finding is the implication of the omega symbol in the ω-bonding model. These findings could help to promote the communication and CS bonding understanding of many more similar ω-bonded complexes.