Experimental and theoretical studies of CO2 capture from air and of crystalline, ferroelectric, non-linear optical materials
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The combination of experimental and computational chemistry gives us a chance to explore organic materials with more breadth and depth. In this dissertation, we studied different organic materials with both experimental methods and theoretical approaches. In Chapter 1 to 3, we focused on a Rubisco inspired CO2 capture material, which is made of tetrapeptide KDDE. In chapter 1, we investigated the thermochemistry of the small amine system with full conformational space and determined the best method to evaluate the carbamylation reaction energy. In Chapter 2, we measured the experimental capture efficiency and the Gibbs free energy of the CO2 capture reaction for butylamine and KDDE with NMR. In Chapter 3, we performed a computational investigation of the tetrapeptide KDDE to understand its isomerization and carbamylation reaction mechanism. In Chapter 4 and Chapter 5, we studied the non-linear optical materials fluorinated diphenylalanines and acetophenone azines, respectively. We tried to understand their optical property by analyzing their crystal structures and simulating their molecular alignments. In Chapter 6, we presented the results of computational mechanistic studies of the pre-catalysts [L(Ph)2FeCl]+ with methylaluminoxane (MAO) in the process of olefin polymerization. These six chapters demonstrate how the combination of theoretical chemistry and experimental chemistry can be applied to the study of organic materials.
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Ph. D.