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Jan Dillen Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms International Journal of Quantum Chemistry 113

Article first published online: 21 MAY 2013 | DOI: 10.1002/qua.24471

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The computed electron density of several congested saturated hydrocarbons and halogenated derivatives has been analysed by the method of interacting quantum atoms. The results indicate that steric hindrance is not a repulsive force between the congested atoms, but that it is the result of an increase in the self-energy those atoms. Neither bond paths, nor individual pair-wise interaction energies are found to be useful indicators for the existence or absence of steric hindrance.

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