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Molecular and Structural Parameters of Model High-Energy Compounds.
AIR FORCE INST OF TECH WRIGHT-PATTERSON AFB OH SCHOOL OF ENGINEERING
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The molecular and structural parameters of some model high-energy compounds are examined by means of a mathematical model. This model, which is derived from molecular orbital theory, is a refinement of the omega-technique. A second model is used to calculate the thermodynamic properties of molecules from spectroscopic data and molecular structure. The electron densities, free valences, bond orders, bond lengths, and localization energies are calculated for a number of unsaturated ring systems by means of the refined omega-technique. The systems analysed include fulvene, dimethylenecyclobutene, trimethylenecyclopropane, the cyclopropenyl system and azulene. Where comparison is possible, the calculated bond lengths agree to better than one per cent with the experimental values. Calculations of the thermodynamic properties are made for a number of small-ring systems including cyclobutane, cyclopropane, trimethylenecyclopropane and some halogen-nitrogen systems such as difluorochloroamine and tetrafluorohydrazine. Author
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