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Showing 1 to 7 of 7 for “"Diradicals"”.
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Enediynylacridans: design and synthesis of oxidase triggered diyl progenitors
… reported cycloaromatization via 1,4- benzenoid diradicals of enediyne systems. Since 1985, five enediyne fungal products with anticancer antibiotic activity have been structurally elucidated, namely, neocarzinostatin chromophore, the calicheamicins, the esperamicins, the dynemicins, and …
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Large-Scale Applications of Multi-Reference Methods in Chemistry and Development of a Multi-Reference Moller-Plesset Perturbation Theory Program
… Neocarzinostatin is based on the formation of diradicals and causes DNA cleavage and finally cytolysis. Computations on model systems performed in the present work show the influence of structural features on the mode of action and the efficacy of this antitumor-antibiotic. The cyclization of …
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Polymer Chemistry for Improved Self -Healing Composite Materials
… characterization of polymerization initiated by diradicals from cycloaromatization reactions has been performed. Polymeric materials containing cycloaromatization substrates can be stressed significantly without the observation of significant amounts of cyclization.
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Computational thermochemistry of hydrocarbons, oxygenates, cyclic alkanes, and furans
… of the hydrocarbon fuel JP-10, and its radicals, diradicals, and carbenes are determined. [Delta]H _{f 298} for TCD is found to be -19.5 kcal mol^{-1} and used to calculate C--H and C--C BDEs for TCD radical, diradical, and carbene formations. Hydrogen abstraction reactions by a pool of radical …
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Radical cyclization approach to a chemoenzymatic synthesis of morphine
… cyclization temperatures to form the benzenoid diradicals lies in the region 40-70°C. Cache molecular modeling of [figure 4] did indeed predict a cyclization temperature around 65°C. Enediyne [figure 4] did not undergo Bergman cyclization at such low temperatures and even survived heating for …
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Der EPR-spektroskopisch ermittelte D-Parameter von Cyclopentan-1,3-diyl-Triplettdiradikalen als Sonde zur Bestimmung von elektronischen Effekten in Propargyl- und Heteropropargylradikalen und geminal substituierten Donor/Donor- und Akzeptor/Donor-Allylradikalen
In der vorliegenden Arbeit wurde die Spindelokalisation im Propargylradikal im Vergleich zu den Heteropropargylradikalen untersucht, sowie die elektronischen Einflüsse, welche geminal gebundenen Substituenten auf die Spinverteilung in Allylradikalen verursachen bestimmt. Die Spindichte wurde mit …
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Supramolecular effects in pyridinium compounds and their application towards practical redox flow battery systems
… systems. It is found that formation of triplet diradicals and their associated structures can be suppressed by careful management of operating temperature and state of charge. Through such operation, full cells made from previously unusable materials can be operated stably under practical …