Computer-assisted analysis of electron magnetic resonance spectra and the electron nuclear double resonance spectrum of isolated perylene cations

The analysis of electron paramagnetic resonance (EPR) spectra and the spectra from related techniques such as electron nuclear double resonance (ENDOR) spectroscopy, requires simulation of the experimental spectra. Simulating an experimental spectrum involves varying the values of several spectral parameters until the resultant simulation best reproduces the experimental spectrum. Trial-and-error fitting of the parameters is often time-consuming and difficult, limiting the number of spectra which can be simulated. A procedure has been developed to automate the process of fitting the spectral parameters. It is based on the Simplex method of optimization and uses a least-squares response function to mathematically compare trial simulations with the experimental spectrum. Details of the program are discussed. Examples of its use in fitting the hyperfine coupling constants of ENDOR spectra are given.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2011

Author dc:creator

• Mattson, Karen Jean

Contributors dc:contributor

• Belford, R. Linn

• Chemistry, Physical

Statement dc:rights

• Copyright 1990 Mattson, Karen Jean

Language dc:language

eng

Identifier

AAI9114337
(UMI)AAI9114337

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/19533