Characterization of polymers containing ferrocene and imidazole with density functional theory

Author

Eric Mullins, Pittsburg State UniversityFollow

Date of Award

Spring 4-2-2018

Document Type

Thesis

Degree Name

Master of Science (MS)

Department

Physics

First Advisor

Dr. Ben Tayo

Second Advisor

Dr. Serif Uran

Third Advisor

Dr. Charles Neef

Fourth Advisor

Dr. Khamis Siam

Keywords

HOMO, LUMO, DFT, polymer, organometallic, conductors

Abstract

Electrochemical and UV-Vis studies on these polymers in the presence of aqueous solutions containing metal ions have revealed significant modifications in the electrochemical properties and absorption spectra. These modifications in electrochemical properties could be attributed to the ability of the imidazole to coordinate with metal ions, increasing its electron deficiency and enhancing oxidization of the nearby ferrocene moiety if it is in close proximity with imidazole. However, the mechanism of interaction between the imidazole and metal ions, as well as the equilibrium geometry of the resulting polymer-metal ion complex is unknown.

In this thesis, density functional theory (DFT) was used to study the equilibrium geometry of copolymers containing ferrocene and imidazole. The calculation of equilibrium geometry for molecular systems using DFT is a well- known reliable method that produces trustworthy results within the limits of the theory. With an approximation of two and three polymer segments, equilibrium molecular geometry was obtained as well as the molecular energy levels of the system. Additional calculations of the polymer chains were conducted with sodium atoms bonded to the imidazole group to examine changes in the molecular orbitals. Analysis of these structures showed a shift of the HOMO energy state due to the addition of the sodium atom. Visualization of the density of states plots showed possible correlation with UV-vis experimental results.

Recommended Citation

Mullins, Eric, "Characterization of polymers containing ferrocene and imidazole with density functional theory" (2018). Electronic Theses & Dissertations. 250.
https://digitalcommons.pittstate.edu/etd/250