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Hiroki Otaki and Koji Ando Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone International Journal of Quantum Chemistry 113

Article first published online: 12 MAR 2012 | DOI: 10.1002/qua.24058

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Properties of crystals cannot be obtained by simple summation of those of an isolated molecule. Intermolecular interactions are investigated in molecular crystals by means of Bader's atoms-in-molecules analysis. The existence of an intermolecular C[BOND]H…O hydrogen bond, which induces the molecular electric dipole moment in a way to be a determining factor of the dielectric phase transition temperature, is thus confirmed. The correlation with the electrophilicities of carbonyl and enolic oxygens is also discussed.

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