Application of X-ray Diffraction Methods and Molecular Mechanics Simulations to Structure Determination and Cotton Fiber Analysis

The results of three very different studies are presented. X-ray diffraction has been utilized for single-crystal structure determinations, fiber diffraction analyses, and in conjunction with molecular modeling of Cellulose IIII. Although each technique is different in its sampling, data acquisition, data treatment, and identification, the common denominator has been the use of x-rays. The single-crystal structure determination of ethylene glycol bis(tropane-3-carboxylate) is presented as an example of the use of modern single-crystal x-ray instrumentation including the use of coupled charged devices (CCDs) as detectors for accurate data collection and rapid elucidation of crystal structures. The structure determination of Cellulose IIII by x-ray diffraction and computer modeling is presented to show how the use of x-rays in weakly diffracting materials can generate a reliable structure and be a key component in model building. Finally, a study is presented in which x-ray fiber diffraction data is utilized to investigate possible correlations between the crystallite orientation, crystallinity, crystallize size and the strength properties of cotton fibers collected from various countries.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Year

2008

Author dc:creator

• Moore, Zakhia

Contributors dc:contributor

• Stevens, Edwin
• Tarr, Matthew A.
• Rick, Steven

• X-ray diffraction
• structure determination
• cotton fibers
• molecular modeling

Repository record dc:identifier

https://scholarworks.uno.edu/td/888

OAI identifier oai:identifier

oai:scholarworks.uno.edu:td-1868