Modelling of molecule-inside-dipole complexes: through- vs. around-molecule ion transfer

This thesis explores computationally complexes of both polar (Tetraoxane/Pentaoxecane) and nonpolar (Cyclooctane) molecules with the Li-F ion pair, having potential applications in light-matter interactions, transmembrane ion-pair transport, and energy storage. Structures and stabilities, charge distributions, dipole moments, and infrared intensity spectra, are characterized for these systems. We find significant differences in the relative stabilities of complexes, with polar systems having increased stability and ion-attachment energies compared to non-polar systems. We have discovered energy barriers for Li+’s ability to penetrate these three cyclic molecules. Interestingly, we report Tetraoxane's “flipped” complexation, trapped in-between Li-F with their dipole moments aligned additively, leading to a considerable dipole moment. Calculated infrared spectra show identifiable lines for insertion complexes and all conformations, promoting experimental detection. Overall, this research provides valuable insight into the design and application of such and similar molecular systems.

Name thesis:degree_name

Master of Science (MSc)

Discipline thesis:degree_discipline

Materials Science

Grantor

University of Ontario Institute of Technology

Year dc:date.issued

2023

Author dc:creator

• Kerr, Stephen T.W.

Advisor dc:contributor.advisor

• Naumkin, Fedor

Language dc:language.iso

en

Handle dc:identifier.uri

https://hdl.handle.net/10155/1913

OAI identifier oai:identifier

oai:ontariotechu.scholaris.ca:10155/1913