Computer Assisted Electron Spin Resonance Spectral Analysis of Trapped Radicals

Author

Philip Mook Wah Law

Abstract

A set of general purpose FORTRAN IV programs have been written during this study to assist in the analysis of complex spectra. An interactive approach is adopted, utilizing the computer and graphics terminals of the Scientific Computation Facility at Loma Linda University. Some procedures carried out are inversion, coordinates scaling, smoothing, differentiation and integration, correction for slanting baseline, addition and subtraction, and spectral simulation.

As an application, the programs are used to assist in the study of free radicals in gamma-irradiated single crystals of 1,2,3,- benzene tricarboxylic acid dihydrate by electron spin resonance spectroscopy. Is is found that the predominant free radical formed by gamma-irradiation of the acid crystals at room temperature, is a cyclohexadienyl-type free radical formed by the addition of a hydrogen at the C₄ or C₆ position. Principal hyperfine coupling constants are -11.58 MHz, -20.79 MHz, and -33.92 MHz for the C₅ proton. Isotropic hyperfine coupling constants are found to be -22.10 MHz for the C₅ proton, and 119.96 MHz and 137.54 MHz for the two methylene protons.

School

Graduate School

First Advisor

Wayne E. Zaugg

Second Advisor

C. Duane Zimmerman

Third Advisor

Ivan R. Neilsen

Fourth Advisor

Harold G. Rutherford

Fifth Advisor

T. Joe Willey

Degree Name

Doctor of Philosophy (PhD)

Degree Level

Ph.D.

Year Degree Awarded

1976

Date (Title Page)

6-1976

Language

English

Library of Congress/MESH Subject Headings

Electron spectroscopy -- Computer programs; Electron spin echoes -- Computer programs

Type

Dissertation

Page Count

viii; 65

Digital Format

PDF

Digital Publisher

Loma Linda University Libraries

Copyright

Author

Usage Rights

This title appears here courtesy of the author, who has granted Loma Linda University a limited, non-exclusive right to make this publication available to the public. The author retains all other copyrights.

Recommended Citation

Law, Philip Mook Wah, "Computer Assisted Electron Spin Resonance Spectral Analysis of Trapped Radicals" (1976). Loma Linda University Electronic Theses, Dissertations & Projects. 1868.
https://scholarsrepository.llu.edu/etd/1868

Collection

Loma Linda University Electronic Theses and Dissertations

Collection Website

http://scholarsrepository.llu.edu/etd/

Repository

Loma Linda University. Del E. Webb Memorial Library. University Archives