Applications of the PM3 semi-empirical method to the study of triethylenediamine

Charcoal filters impregnated with triethylenediamine (TEDA) are known to be efficient for the collection of volatile methyl iodide, which may be released under a hypothetical loss-of-coolant accident in a nuclear generating station. The structure and thermodynamic stability of the products of the TEDA-methyl iodide reaction have thus been studied using semi-empirical techniques. The reaction of TEDA with two molecules of methyl iodide leads to a quaternization reaction at each of the nitrogens. Moreover, it is shown that substitution of the hydrogens on TEDA with electron-donating groups can lead to enhanced stability of the quaternary ammonium reaction products. The semi-empirical method PM3 (Parametric Method 3) was used as the basis for all calculations. Molecular systems and simulations were constructed using HyperChem 4.5 for Silicon Graphics workstations. Enthalpy determination and geometry optimization were some of the calculations performed on a system.