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標題: Frontier-molecular-orbital correlations for the acidity constantsin aqueous metal ions
作者: Chang, C.M.
關鍵字: frontier-molecular-orbital;metal monoaquo-complex;acidity constant;density functional theory;coupled-cluster;CCSD(T);correlation energies;ab-initio;density;accurate;hydration
Project: Journal of Molecular Structure-Theochem
期刊/報告no:: Journal of Molecular Structure-Theochem, Volume 622, Issue 3, Page(s) 249-255.
By employing density functional theory (DFT) and coupled cluster (CCSD(T)) calculations, the energy difference between the highest occupied molecular orbital (HOMO) energy of water molecule and the lowest unoccupied molecular orbital (LUMO) energy of metal cation is proven to serve as a good indicator for predicting the experimental acidity constant (pK(a)) of metal cations in aqueous solutions. Mono-, di- and tri-valent metal cations comprising main group and transition group elements are investigated. This frontier-molecular-orbital linear correlation is useful to rationalize deprotonation trends of aqueous metal ions without having to perform time-consuming calculations and is useful to clarify the interdependence of various aqueous reactions such as the hydration and deprotonation reactions of metal cations. (C) 2003 Elsevier Science B.V. All rights reserved.
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(02)00650-4
Appears in Collections:土壤環境科學系

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