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Complexes between divalent metals and carboxylic acids: Semiempirical study
Author(s) -
Muinasmaa Urmas,
Burk Peeter,
Pentchuk Jaan
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:6<653::aid-qua8>3.0.co;2-v
Subject(s) - chemistry , divalent metal , zinc , cadmium , metal , magnesium , stability constants of complexes , standard enthalpy of formation , divalent , computational chemistry , inorganic chemistry , linear correlation , organic chemistry , aqueous solution , statistics , mathematics
The possibility to predict the stability constants of the complexes of magnesium, zinc, cadmium, and lead cations with anions of different carboxylic acids by PM3 calculations was investigated. Linear correlation between calculated complex‐formation reaction enthalpies and experimentally measured stability constants were obtained for complexes of each metal, while the overall correlation was not satisfactory. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 653–658, 1997