Preferential Cu2+ solvation in aqueous ammonia solution of various concentrations

被引:17
作者
Pranowo, HD
Rode, BM
机构
[1] Gadjah Mada Univ, Austrian Indonesian Ctr Computat Chem, Fac Math & Nat Sci, Dept Chem, Bulaksumur Yogyakarta 55281, Indonesia
[2] Univ Innsbruck, Inst Gen Inorgan & Theoret Chem, Theoret Chem Div, A-6020 Innsbruck, Austria
基金
奥地利科学基金会;
关键词
computational methods for electronic structure; statistical computational methods; liquid mixtures and solutions; molecular structure;
D O I
10.1016/S0301-0104(00)00313-X
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Monte Carlo simulations were performed for Cu2+ in 4.8%, 10%, 18.6% and 30% aqueous ammonia solution at temperature of 293.16 K, using ab initio pair potential and three-body potentials for Cu2+-H2O-H2O, Cu2+-H2O-NH3 and Cu2+-NH3-NH3. The fully solvated Cu2+ in 4.8%, 10%, 18.6% and 30% aqueous ammonia solution can be characterised as [Cu(H2O)(6)][(H2O)(22)](2+), [Cu(H2O)(4)(NH3)(2)][(H2O)(20)](2+), [Cu(H2O)(3)(NH3)(3)][(H2O)(11.6)(NH3)(10,2)](2+) (J. Chem. Phys. 112 (2000) 4212) and [Cu(H2O)(2)(NH3)(4)][(H2O)(5.9)(NH3)(17.5)](2+), respectively. The structure of the solvated ion is discussed in terms of radial distribution functions, coordination number and angular distribution. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:1 / 6
页数:6
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