Abstract
As part of continuous search for new chelating agents for transition metal ions, a practical method for the preparation of hydroxybenzyl derivatives of diethylenetriaminepentaacetic acid (DTPA) has been developed in this study. N,N″-bis(2-hydroxybenzyl)diethylenetriamine-N,N′,N″-triacetic acid (HBDTTA) and four other hydroxybenzyl derivatives of DTPA have been synthesized. The structures and chelating capacity of three ligands with Fe3+ have been predicted using density functional theory-based calculations at the BP86/TZVP level within a previously developed and tested computational procedure. The results show that like DTPA, HBDTTA can adopt several different six- and seven-coordinate complex structures. The good stability of Fe3+ complexes of two HBDTTA derivatives indicates that HBDTTA-type ligands can be modified by removing some of their functional groups without greatly affecting their metal-binding efficiency.
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