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A Theoretical Approach to Molecular Design: Planar-Tetracoordinate Carbon

Rasmussen, Danne Rene


A number of novel hydrocarbon cage systems have been designed and characterized using ab initio molecular orbital calculations at the MP2 and B3-LYP levels. In particular,equilibrium structures for five families of molecules, hemialkaplanes, hemispiroalkaplanes, alkaplanes, spiroalkaplanes and dimethanospiroalkaplanes, have been examined in detail with the aim of designing a saturated hydrocarbon with a planar-tetracoordinate carbon atom and with a view to identifying appropriate synthetic...[Show more]

CollectionsOpen Access Theses
Date published: 2000-04
Type: Thesis (PhD)


File Description SizeFormat Image
04Chapter2.pdf1.45 MBAdobe PDFThumbnail
07Chapter4b.pdf3.17 MBAdobe PDFThumbnail
01front.pdf4.7 MBAdobe PDFThumbnail
02whole.pdf13.98 MBAdobe PDFThumbnail
03Chapter1.pdf1.76 MBAdobe PDFThumbnail
05Chapter3.pdf4.26 MBAdobe PDFThumbnail
06Chapter4a.pdf4.51 MBAdobe PDFThumbnail
08Appendices.pdf1.88 MBAdobe PDFThumbnail

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