Research Initiation Award: Computational Study of Molecular Interactions and Catalysis

中央州立大学研究启动奖“分子相互作用与催化的计算研究”提出，通过基于波函数和密度泛函理论计算的计算方法，研究质子化1,2-和1,3-丙二醇、1,3-和1,4-丁二醇以及顺序加水分子的质子化氨基酸的水化热力学。特别是，结合焓、熵和自由能，以及与一个、两个和三个水分子在气相中的质子化二醇和氨基酸的结构将被确定。此外，该项目将研究He-CH4和Ne- CH4色散束缚系统的势能面，使用CCSD(T)计算，使用中型基集和键函数。采用量子力学和分子力学相结合的蒙特卡罗统计力学计算机模拟研究了丙酮催化氨丙酸酯在溶液中脱羧反应的机理。本研究旨在深入了解实验观察和溶剂对化学活动的影响，验证理论方法，在中央州立大学建立一个本科计算化学研究项目，吸引少数民族学生进入STEM领域，提高学生的研究经验，改善和整合科罗拉多州立大学的研究和教学，建立合作关系，并产生高质量的出版物。这些研究活动将有助于吸引和留住STEM领域的学生，为他们进入研究生院或专业学校以及未来的科学事业做好准备。

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.