Discipline: Chemistry and Chemical Sciences
Subcategory: Chemistry (not Biochemistry)
Tavia Fitzpatrick - Texas Southern University
Computational Chemistry was utilized to synthesize Urea from molecules that contained transition metals. Urea has many uses as a chemical precursor, and it can weakly bond to large organic compounds. It has been determined that transition metals act as very effective catalysts in a variety of chemical reactions. By manipulating the molecule, the ground states, adduct states, and transition states were achieved. The lowest energy state of a molecule is considered the ground state. In the adduct state, carbon monoxide was added to the molecule which resulted in a single reaction product. Lastly, the highest potential energy state of the reaction was achieved. This state of the reaction is notified as the transition state. In the transition state, the molecule is less stable and has more free energy compared to the substrate. The results from this research indicated that transition metals successfully synthesized urea and made it applicable to act as a catalyst in chemical reactions.Not Submitted
Funder Acknowledgement(s): NSF ; LSAMP ; Texas Southern University
Faculty Advisor: Bruce Prince, firstname.lastname@example.org
Role: I was responsible for running the computational tests on specific molecules and compounds containing transition metal. Once each test was ran successfully I recorded important data such as the frequencies, enthalpy, basis function, and the electron pairs of each molecule.