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- W1996233038 abstract "In this work, we present the application of our recently developed simulated annealing algorithm and local search methods within semiempirical approaches to [n]paracyclophanes and their Dewar benzene isomers. The geometries of the most stable conformations of the [n]paracyclophanes agree with the known experimental X-ray data for the solid phase. Moreover, further conformations have been found which are expected to be present at room temperature only for long chains (n > 7). However, several conformations of [n]Dewar benzenes are sufficiently close in energy to be present at room temperature. The entropies of the various conformations for a given value of n only vary slightly. In the case of [6]paracyclophane, a more detailed study of the configuration space has been done and conformations found which are not yet known experimentally. Substituents at the aromatic ring are expected to increase the percentage of these conformations. The transition states for the conversions between pairs of conformations are located. The barrier between the conformations which are known experimentally is found to be high (in agreement with experimental data)." @default.
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- W1996233038 date "1993-08-01" @default.
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- W1996233038 title "Conformational analysis of [n]paracyclophanes and [n] Dewar benzenes by simulated annealing and local methods" @default.
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- W1996233038 doi "https://doi.org/10.1016/0166-1280(93)87182-d" @default.
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