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Effects of various leaving groups on chain growth condensation mechanism by computational methods
Losada, Natalie Etz, Brian Vyas, Shubham
Losada, Natalie
Etz, Brian
Vyas, Shubham
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2017-07
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Abstract
Optimizing polymer mechanisms is a popular area of study and one such mechanism that is still not fully understood is the chain growth condensation. A systematic study of the behavior of different leaving groups on an ester-based monomer was performed for the chain-growth condensation of N-octyl benzamide. Quantum mechanical calculations were performed to determine the energies and charges of each step of the reaction for each of the leaving groups, ranging from extremely electron withdrawing to extremely electron donating. The leaving groups are phenyl oxides with functional groups that were placed in both the para and meta positions on the ring. In both the meta and para positions the functional groups that are electron withdrawing tend to increase reactivity with the exception of the halogens. The halogens tendency to be electron donating through resonance makes them slightly more reactive in the meta position. The most favorable reactions are then tested out by the experimental chemists working on this project.
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