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Title: Molecular structures from diffraction and spectroscopic data
Author: Brown, Ewan Mitchell
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 1994
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Modifications have been made to the programs used at Edinburgh for the analysis of the nuclear magnetic resonance spectra of molecules dissolved in liquid crystal solvents. In addition, an investigation has been made into the use of molecular mechanics force fields to calculate vibrational corrections to diffraction and spectroscopic data, necessary if a structural analysis is to be carried out using data from diverse sources. The technique of combined analysis has been applied to the structural determination of the three isomeric difluorobenzenes and to 2-chloropyrimidine, 3,6-dichloropyridazine and 2,6-dichloropyrazine. Data from electron diffraction, microwave spectroscopy and liquid crystal nuclear magnetic resonance spectroscopy have been used in these analyses, with varying degrees of success. The geometries obtained are largely consistent with results obtained for molecules of the same class.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available