Physical Sciences and Mathematics Commons^™

A Computational Approach To Determining Stability Constants For Transition Metal Ion Complexes, Jason St. Clair

Honors Theses

The complexation of metal ions in natural waters plays a critical role in defining the metal's biogeochemistry, Numerous investigators have used various experimental techniques to measure complexation constants in the laboratory, but many constants are still poorly undefined or have yet to be investigated due to the difficulty of some of the experiments. A computational approach to obtaining these constants for complexes of Fe(lII), Fe(D), Cr(lli), Cu(lI), Zn(II), and Cd(II) was explored with varying degrees of success. Calculated Gibbs Free Energies were compared to experimental stability constants. Calculations were performed using Spartan's DFT package at the pEP level and with …