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Berechnung von freien Hydratationsenthalpien und Koordinationszahlen für Kationen aus leicht zugänglichen Parametern
Author(s) -
Morf W. E.,
Simon W.
Publication year - 1971
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19710540304
Subject(s) - chemistry , coordination number , computational chemistry , ion , organic chemistry
A model for the computation of free energies of hydration and coordination numbers of cations using easily available parameters is described. For 27 mono‐, di‐ and trivalent cations the mean deviation of the calculated from the experimental Δ G ° H values is 3.9%. All the computed coordination numbers agree with experimental ones.