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Nonconventional C–H···Cu Interaction Between Copper Cu n Clusters ( n = 3–20) and Aromatic Compounds
Journal of Cluster Science ( IF 2.7 ) Pub Date : 2020-09-09 , DOI: 10.1007/s10876-020-01873-w
Uriel J. Rangel-Peña , Rosa L. Camacho-Mendoza , Simplicio González‐Montiel , Leticia Feria , Julián Cruz-Borbolla

The present study examines bonding patterns between copper Cun clusters (n = 3–20) and aromatic compounds (benzene, phenol, and benzaldehyde) using a density-functional theory (DFT) approach. Hirshfeld population, natural bond orbital (NBO), molecular orbitals, and quantum theory of atoms in molecules (QTAIM) analyses suggested the formation of two types of interactions Cu–arene and C–H···Cu, in the complexation of copper clusters by an aromatic compound.



中文翻译:

铜Cu n团簇(n = 3–20)与芳族化合物之间的非常规CH–H··Cu相互作用

本研究 使用密度泛函理论(DFT)方法研究了铜Cu n团簇(n = 3-20)与芳族化合物(苯,苯酚和苯甲醛)之间的键合模式。Hirshfeld种群,自然键轨道(NBO),分子轨道和分子中的原子量子理论(QTAIM)分析表明,在铜团簇的络合中形成了两种类型的相互作用,即Cu–arene和C–H···Cu由芳香化合物。

更新日期:2020-09-10
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