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Theoretical Studies Of The Energies And Geometries Of Strained Hydrocarbons, Mitchell Alan Miller

Dissertations, Theses, and Capstone Projects

Theoretical models are used to explore problems of interest to organic chemists in four projects. The first three apply existing methodologies to investigate a series of strained cyclic hydrocarbon molecules; the fourth develops methodology.

Project I. Semiempirical calculations have been performed on a variety of hydrocarbons composed of fused cyclobutane rings using the MNDO, AM1 and MM2 methods. The systems studied include linearly concatenated cyclobutanes (ladderanes), cyclic structures (prismanes) and two 'star-shaped' C₂₄H₂₄ hydrocarbons, helvetane and israelane. The results reported include optimized geometries, heats of formation and vibrational frequencies. The performance of the theoretical models is evaluated …