Research Initiation Award: Computational Study of Molecular Interactions and Catalysis

Central State University, Wilberforce OH

Investigators

Abstract

Central State University's Research Initiation Award entitled - Computational Study of Molecular Interactions and Catalysis - proposes to investigate the hydration thermodynamics of protonated 1,2- and 1,3-propanediols and 1,3- and 1,4-butanediols, as well as protonated amino acids with sequential addition of water molecules by computational methodologies based on both wave function and density functional theory calculations. In particular, the binding enthalpies, entropies, and free energies, as well as the structures of protonated diols and amino acids with one, two, and three water molecules in the gas phase will be determined. Additionally, the project will investigate the potential energy surfaces of dispersion bound systems of He-CH4 and Ne- CH4 with CCSD(T) calculations using medium-sized basis sets and bond functions. Combined quantum mechanics and molecular mechanics Monte Carlo statistical mechanics computer simulations will be performed to investigate the origin of acetone catalysis of the decarboxylation reaction of aminomalonate in solution. This research aims to provide an in-depth understanding of experimental observations and solvent effects on chemical activities, validate theoretical methods, establish an undergraduate computational chemistry research program at Central State University, attract underrepresented minority students to STEM fields, enhance students' research experiences, improve and integrate research and teaching at CSU, establish collaborations, and generate high quality publications. The research activities will help attract and retain students in STEM areas and prepare them for admittance into graduate or professional schools, as well as for future scientific careers.