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- W2094261778 startingPage "1337" @default.
- W2094261778 abstract "On a calculé les différences d'enthaJpie libre standard ΔG° entre hydrocarbures isoméres via le calcul de la géométrie d'équilibre de chaque isomére, et de l'énergie, identifiée à l'enthalpie standard H°, de chaque isomére à l'aide de la méthode PCILO, à partir des géometries calculées précédemment. Les différences d'entropie, standard ΔS° entre hydrocarbures isoméres, ont été évaluées. Les valeurs de ΔG° ainsi calculées sont en bon accord avec les différences d'enthalpie libre standard mesurées pour des équlibres entre des dérivśs mono et dimśthylés du bicyclo[2.2.1]heptane. The ΔG° standard free enthalpy différences between isomeric bicyclo-heptane hydrocarbons derivatives have been calculated via molecular mechanics calculation of the equilibrium geometry of each isomer, calculation of energies using PCILO method, and estimation of entropy values. The calculated ΔG° values are in good agreement with experimental values measured for mono and dimethyl bicyclo[2.2.1]heptane at equilibrium." @default.
- W2094261778 created "2016-06-24" @default.
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- W2094261778 date "1978-01-01" @default.
- W2094261778 modified "2023-09-26" @default.
- W2094261778 title "Calcul des stabilites relatives d'hydrocarbures derives du bicyclo[2.2.1]heptane. Mise en evidence, de torsions induites par les substituants et d'inte" @default.
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- W2094261778 doi "https://doi.org/10.1016/0040-4020(78)88327-6" @default.
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