Water disinfection is extremely important for any water that comes into contact with people on a daily basis.  When a chlorine-based disinfectant comes into contact with organic matter present in untreated water, a disinfection by-product (DBP) is created.   A commercially available water disinfection device has been developed recently that reacts trihalomethanes and nicotinamide in a basic medium to produce compounds that fluoresce. The unknown fluorescent compound(s) is used to monitor DBP concentrations. The potential energy surface for the reactions between DBP’s and nicotinamide will be calculated at the MP2/aug-cc-pVDZ level of theory and the most likely reaction between these molecules may be found.  Activation energies and transition state theory will be used to calculate relevant rate constants for various steps during the reactions.  An accurate chemical mechanism will aid in the understanding of this device and will allow improvements of manufacturing, repairs, and detection of DBPs.

Determination of the mechanism for trihalomethanes and nicotinamide in basic medium for a water disinfection device

253rd National Meeting (2017)

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