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Computations of Molecular Structure, Properties and Spectroscopies
Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone
Article first published online: 12 MAR 2012
DOI: 10.1002/qua.24058
Copyright © 2012 Wiley Periodicals, Inc.
Issue
International Journal of Quantum Chemistry
Special Issue: Seventh Congress of the International Society for Theoretical Chemical Physics
Volume 113, Issue 3, pages 386–392, 5 February 2013
Additional Information
How to Cite
Otaki, H. and Ando, K. (2013), Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone. Int. J. Quantum Chem., 113: 386–392. doi: 10.1002/qua.24058
Publication History
- Issue published online: 17 DEC 2012
- Article first published online: 12 MAR 2012
- Manuscript Accepted: 27 JAN 2012
- Manuscript Revised: 26 JAN 2012
- Manuscript Received: 24 NOV 2011
Funded by
- Global COE Program “International Center for the Integrated Research and Advanced Education in Materials Science” of the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan
- KAKENHI. Grant Numbers: 20108017 (“π-space”), 22550012
Keywords:
- hydrogen bond;
- organic dielectrics;
- phase transition;
- atoms in molecules;
- molecular crystal
Abstract
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 C![[BOND]](http://onlinelibrarystatic.wiley.com/undisplayable_characters/00f8ff.gif)
H···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.