ed@ed : a new gas-phase electron diffraction structural refinement program

As gas-phase electron diffraction (GED) is only used routinely for structure determination by a small number of groups world-wide, structural refinement software tends to be developed specifically for each particular group. Work in this thesis is concerned with the upgrading of the old MS-DOS based...

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Bibliographic Details
Main Author: Johnston, Blair Fraser
Published: University of Edinburgh 2002
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Online Access:http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.653044
Description
Summary:As gas-phase electron diffraction (GED) is only used routinely for structure determination by a small number of groups world-wide, structural refinement software tends to be developed specifically for each particular group. Work in this thesis is concerned with the upgrading of the old MS-DOS based structural refinement software, Ed96, to a new MS-Windows application, ed@ed, complete with graphical user interface. The modifications made to the original Ed96 code in producing ed@ed warranted thorough testing to ensure that errors had not been introduced to the new program. Seven distinctive structural refinements were carried out using ed@ed in order to achieve this. The test cases presented in this thesis are 1,3,5-trisilylbenzene and hexasilylbenzene (in chapter 3), 1 -bromopentaborane(9) and 2-bromopentaborane(9) (in chapter 4), Ru(η-C<sub>5</sub>Me<sub>5</sub>) (η-C<sub>5</sub>F<sub>5</sub>) (in chapter 5) and Me<sub>3</sub>SnC<sub>4</sub>F<sub>9</sub> and Me<sub>3</sub>SnO<sub>2</sub>CC<sub>2</sub>F<sub>5</sub> (in chapter 6).