Theoretical model of copper Cu(I)/Cu(II) hydration.: DFT and ab initio quantum chemical study
Theoretical model of copper Cu(I)/Cu(II) hydration.: DFT and ab initio quantum chemical study
复制标题
DOI：
10.1016/j.theochem.2004.06.013
复制
发表时间：
2004-09-10
影响因子：
--
通讯作者：
Simánek, M
中科院分区：
文献类型：
--
作者：
Burda, JV;Pavelka, M;Simánek, M
采用密度泛函方法研究了Cu+和Cu2+阳离子在不同水环境中的水化行为。用B3PW91泛函优化后，用B3LYP泛函计算了有和无配体排斥的稳定化能。结果表明，最佳的Cu+配位涉及两个直接键合的溶剂分子，而Cu 2+阳离子在第一溶剂化壳层中更倾向于4（或5）配位的沃茨.较高的配位对应于较低的稳定化能。Morokuma的能量分解（仅用于Cu+络合物）被用来详细阐明成键特性。NBO部分电荷和MO的分析支持这些能量结果的解释。(C)2004 Elsevier B.V.保留所有权利。
Hydration study of both Cu+ and Cu2+ cations in variable water environment was performed using the DFT method. After optimization using B3PW91 functional, stabilization energies with and without ligand repulsion were calculated using B3LYP functional. It was found that optimal Cu+ coordination involves two directly bonded solvent molecules while Cu2+ cation prefers 4 (or 5) coordinated waters in the first solvation shell. Higher coordination corresponds to lower stabilization energies. Morokuma's energy decomposition (for Cu+ complexes only) was used to elucidate bonding characteristics in detail. NBO partial charges and MO's analyses support the explanation for these energy results. (C) 2004 Elsevier B.V. All rights reserved.