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
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 CH…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.
Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf