当前位置:
X-MOL 学术
›
Russ. J. Inorg. Chem.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Calculation of Thermodynamic and Structural Characteristics of Gold and Silver Solvate Complexes
Russian Journal of Inorganic Chemistry ( IF 1.8 ) Pub Date : 2020-08-03 , DOI: 10.1134/s0036023620070116 A. K. Koizhanova , B. K. Kenzhaliev , M. R. Bisengalieva , A. S. Mukusheva , D. B. Gogol , N. N. Abdyldaev , D. R. Magomedov
中文翻译:
金和银溶剂化物配合物的热力学和结构特征的计算
更新日期:2020-08-03
Russian Journal of Inorganic Chemistry ( IF 1.8 ) Pub Date : 2020-08-03 , DOI: 10.1134/s0036023620070116 A. K. Koizhanova , B. K. Kenzhaliev , M. R. Bisengalieva , A. S. Mukusheva , D. B. Gogol , N. N. Abdyldaev , D. R. Magomedov
Abstract
Gold and silver complexes with cyanide, thiocyanate, and thiosulfate ions have been considered. The potential energy surfaces of sorption complexes are shown. Quantum-chemical calculations of gold and silver complexes have been performed by the PM6 semi-empirical method as part of MOPAC. For eleven gold compounds, sets of potential energies have been obtained for various combinations. The potential energies for silver complexes have been calculated. As a result, data on the behavior of complex ions during sorption on anion exchange resin, the presence of energy minima, the pathways of the reaction, more accurate values of the binding energy, or the absence of sorption interaction in the system have been refined. Consideration of the sorption of gold and silver complexes from the classical standpoint of chemical kinetics made it possible to evaluate the activation energy and the nature of the interaction during the process. The thermodynamic parameters of the studied chemical processes have been calculated.中文翻译:
金和银溶剂化物配合物的热力学和结构特征的计算