Ishwor Karki

Date of Award

Fall 2021

Document Type

Open Access Dissertation

Department

Chemistry and Biochemistry

First Advisor

Ken D. Shimizu

Abstract

The main topics of this dissertation are: 1) the study of hydrophilic-lipophilic balance (HLB) polymer monoliths for solid-phase extraction (SPE) applications, 2) molecularly imprinted polymers (MIPs) for capturing the CO2 gas and 3) the application of symmetry-adapted perturbation theory (SAPT) calculations to examine the origins of non-covalent interactions.

HLB polymers are popular sorbent materials in separation science. The Divinylbenzene-co-N-vinylpyrrolidone (DVB-co-NVP) polymer is one of the most widely used general-purpose HLB polymers. Despite the popularity of HLB polymer stationary phases, the studies of the adsorption properties of DVB-co-NVP have only been reported over a narrow range of monomer ratios. Thus a series of DVB-co-NVP polymers that span a wide range of NVP monomer ratios from 0 mol% to 60 mol% were prepared to study the absorption properties. The DVB-co-NVP polymer series were capable of extracting different analytes from aqueous samples successfully, hence the polymeric series were tested for extraction properties for an array of real-world SPE analytes from human urine samples.

The strategy to develop MIPs with higher capacities and adsorption efficiencies for CO2 is also discussed in this dissertation. MIPs having higher specific surface areas can have optimized CO2 adsorption. A functional monomer, 4-vinylbenzyl amidine was synthesized and crosslinked with divinylbenzene crosslinker and tested for its CO2 adsorption property. The application of symmetry-adapted perturbation theory (SAPT) calculations is also detailed in this dissertation. SAPT is a type of energy decomposition analysis that calculates the total intermolecular interaction energies as a sum of component fundamental interactions. These include a practical tutorial on how to perform the calculations and examples of the application of SAPT studies to examine the non-covalent interactions in molecular balances and molecular rotors.

Rights

© 2021, Ishwor Karki

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