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Mechanisms of Calcium and Phosphate Ion Association in Aqueous Solution
Author(s) -
Zahn Dirk
Publication year - 2004
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200400151
Subject(s) - deprotonation , protonation , aqueous solution , phosphate , ion , chemistry , nucleation , crystallization , calcium , inorganic chemistry , crystallography , organic chemistry
The initial steps of nucleation of calciumphosphates in aqueous solution are elucidated by means of quantum / classical molecular mechanics simulations. A special focus is dedicated to the role of the protonation state of the phosphate ion. The crystallization of calciumphosphates including entirely deprotonated phosphate ions is found at much lower pH values than required for finding the (PO 4 ) 3− species in water. In such cases the depronation of the hydrogenphosphate ion has to occur during crystal growth. According to our findings, the [Ca 2+ ··(PO 4 ) 3− ··Ca 2+ ] ion triple is the smallest stable aggregate, which may be expected to contain an entirely deprotonated phosphate ion.