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Atoms‐in‐molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen‐bonded material 5‐bromo‐9‐hydroxyphenalenone
Author(s) -
Otaki Hiroki,
Ando Koji
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24058
Subject(s) - intermolecular force , chemistry , hydrogen bond , molecule , bond dipole moment , dipole , hydrogen atom , atoms in molecules , computational chemistry , moment (physics) , chemical polarity , atom (system on chip) , hydrogen , dielectric , chemical physics , transition dipole moment , physics , group (periodic table) , organic chemistry , quantum mechanics , computer science , embedded system
Intermolecular interactions in molecular crystal of 5‐bromo‐9‐hydroxyphenalenone are analyzed by means of Bader's theory of atoms in molecules. A set of criteria to ascertain the presence of a hydrogen bond is applied to two candidates of intermolecular contacts suggested by our previous work [Otaki and Ando, Phys. Chem. Chem. Phys. 2011, 13 , 10719]. It is shown that they almost satisfy the criteria to confirm the existence of intermolecular CH···O hydrogen bond. In addition to the hydrogen bonding, other types of interactions, such as H···H and H···Br, are found in one of the candidates. The discussions are extended to explain how the molecular dipole moment is induced by surrounding molecules. It is also found that the bias in the atomic charges due to the electrophilicity of the oxygen atom is strongly correlated with the induced dipole moment. © 2012 Wiley Periodicals, Inc.