Design and evaluation of Raman probe molecules for sensing hazardous chemicals
Abstract
Organophosphates (OPs) are commonly used as, among other things, pesticides and flame retardants. Unfortunately, they are also poisonous, and can cause chronic neuropsychological damage over time, and even death in acute cases. These adverse health effects have made OPs a significant hazard to public health, with the most potent OPs even being weaponized as nerve agents (NAs), a type of chemical warfare agent. Owing to these threats, it is vital to develop effective methods for OP sensing to prevent these chemicals from ending up in our food, water, and environment. However, there is currently a knowledge gap in how the functional groups of different OPs impact their compatibility with different sensing techniques; and because of this knowledge gap, current OP sensing methods are often limited in their sensitivity and selectivity.
In this project I will utilize density functional theory (DFT) calculations to elucidate the impact of functional groups in common OPs on the OP's interactions with its surroundings. I will then illustrate how this knowledge can be used to create effective OP sensors by designing a Raman probe molecule for high specificity sensing of NA OPs using surface enhanced Raman spectroscopy (SERS). Lastly, I will evaluate the efficacy of this molecule, both on pure OPs as well as with complex backgrounds. The knowledge gained from this project will benefit the development
of future OP sensing methods, and in the long run also the field of sensing in general.
To execute this project, we need to evaluate the chemical structure and spectral properties of several different OPs chemicals using DFT. Furthermore we want to use DFT to design models of different hypothetical oximes and similar molecular structures to find suitable candidate Raman probe molecules which can then be synthesized using organic chemistry methods. To create these models, we need to perform parallel and computationally intensive calculations. With this in mind we seek core hours to perform these calculations.
