Download the full-sized PDF of Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopyDownload the full-sized PDF



Permanent link (DOI):


Export to: EndNote  |  Zotero  |  Mendeley


This file is in the following communities:

Graduate Studies and Research, Faculty of


This file is in the following collections:

Theses and Dissertations

Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy Open Access


Other title
Ill-defined hydrocarbons
Raman Spectroscopy
Infrared Spectroscopy
NMR Spectroscopy
Density Functional Theory (DFT)
Type of item
Degree grantor
University of Alberta
Author or creator
Obiosa-Maife, Collins
Supervisor and department
Shaw, John M. (Chemical and Materials Engineering)
Examining committee member and department
Stryker, Jeff (Chemistry)
McCaffrey, William C. (Chemical and Materials Engineering)
Department of Chemical and Materials Engineering

Date accepted
Graduation date
Master of Science
Degree level
This represents a proof-of-concept study of the appropriateness of vibrational and NMR spectroscopy for predicting the molecular structure of large molecules on the basis of a library of small molecules. Density Functional Theory (DFT) B3LYP/6-311G was used generate all spectra. 20 model compounds comprising two multiple-ringed polynuclear aromatic hydrocarbons (PAHs) connected by varying aliphatic chain-lengths were investigated. A least squares optimization algorithm was developed to determine the contribution of molecular subunits in the model compounds. 1H and 13C NMR spectroscopy failed to identify subunits unambiguously even with a constrained library. By contrast, IR and Raman results independently identified 40% and 65% respectively and jointly more than 80 % of the aromatic groups present; however, the aliphatic chain-length was poorly defined in general. IR and Raman spectroscopy are a suitable basis for spectral decomposition and should play a greater role in the identification of ringed subunits present in ill-defined hydrocarbons
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
Citation for previous publication

File Details

Date Uploaded
Date Modified
Audit Status
Audits have not yet been run on this file.
File format: pdf (Portable Document Format)
Mime type: application/pdf
File size: 612402
Last modified: 2015:10:12 18:40:06-06:00
Filename: Obiosa-Maife_Collins_Fall 2009.pdf
Original checksum: 002ffcea4d3f301de0df312e5d394a9c
Well formed: true
Valid: true
File title: Microsoft Word - Obiosa-Maife_Collins_Fall 2009-2.doc
File author: collins
Page count: 112
Activity of users you follow
User Activity Date