Computational chemistry investigation of gas-phase structures, infrared spectroscopy, and dissociation pathways of isomeric molecules

Author

Widana Kaushalya

Issuing Body

Mississippi State University

Advisor

Patrick, Amanda

Committee Member

Mlsna, Todd

Committee Member

Wipf, David O.

Date of Degree

11-25-2020

Document Type

Graduate Thesis - Open Access

Major

Chemistry

Degree Name

Master of Science

College

College of Arts and Sciences

Department

Department of Chemistry

Abstract

While chemical isomers typically have distinct properties, differentiating between them is often an analytical challenge, especially for mass spectrometric methods. Infrared multiple photon dissociation (IRMPD) spectroscopy and ion mobility spectrometry (IMS) can be useful in analysis of such isomeric compounds; however, experimental results alone do not directly provide in-depth structural information. In this thesis, computational chemistry is first used to explain experimental results and understand the conformational preference of the gas phase ions formed from the lithiation of cis-3, cis-4 and trans-4 hydroxyproline isomers and then used in a predictive manner to evaluate IRMPD spectroscopy and IMS as potential paths forward for the characterization of isomeric dye species. Finally, theoretical methods are used to begin to understand the dissociation pathways of lithiated hydroxyproline isomers in the gas phase, which is ongoing.

URI

https://hdl.handle.net/11668/20880

Recommended Citation

Kaushalya, Widana, "Computational chemistry investigation of gas-phase structures, infrared spectroscopy, and dissociation pathways of isomeric molecules" (2020). Theses and Dissertations. 1133.
https://scholarsjunction.msstate.edu/td/1133