Jasti, RameshPrice, Tavis2024-03-252024-03-252024-03-25https://hdl.handle.net/1794/29274Cycloparaphenylenes and related nanohoops offer a new topology to organic chemists to expand the catalogue of electro-responsive materials. Developments in their synthesis have made many functional groups and arenes accessible for insertion into the bent nanohoop backbone. It is necessary to continue expanding our synthetic toolbox for developing more nanohoops with emergent properties for use in future devices and fundamental exploration of the electronic processes in organic materials. As more diverse nanohoops are developed, it important to characterize their optical and electrochemical properties to advance the field in reliable structure-property relationships. Computational analysis of these exact structures offers a glimpse into these emergent properties to narrow down the list of possible structures. Corroboration with experimental measurements can ameliorate flaws in computational predictions by explaining the delocalized character of π-electrons in the cyclic π-system. Fundamentally, we can also gain insight into how inherent strain affects the optoelectronic properties of any arene substituted into the nanohoop backbone.The following manuscript explains how research on carbon nanobelts has developed over the past 70 years and the nitrogen-doped structures that have come after to tease out more unique properties. The development of synthetic methods leading to pyridinium, quaternary nitrogen, partial belt structures is discussed in the chapter following the history of nanobelts. Chapter 3 presents a new nanohoop ligand using a terpyridine fragment and addresses the optoelectronic differences between the nanohoop-iridium complex and the small molecule analogue. The remaining chapters focus on the computational results of the reactivity of inherently strained molecules, their host-guest properties, and their optoelectronic properties to provide a deeper understanding and relate the structure with the intrinsic properties of strained nanohoop derivatives. These final chapters include previously published co-authored material.en-USAll Rights Reserved.CycloparaphenyleneNanohoopElectronic Thesis or Dissertation