Role of the hydrogen bonds in nitroanilines′ aggregation: Charge density study of m-nitroaniline

The electron density distribution of crystalline m-nitroaniline has been determined from a multipole model refinement against high resolution X-ray diffraction data. The topology of the resulting electron density has been analysed on the basis of the quantum theory of atoms in molecules (QTAIM) to c...

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Bibliographic Details
Published in:Chemical physics 2009-03, Vol.358 (1), p.68-74
Main Authors: Pozzi, C.G., Fantoni, A.C., Punte, G., Goeta, A.E.
Format: Article
Language:English
Subjects:
Charge density topology
Intermolecular interactions
Molecular crystals
Molecular dipole moment
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Summary:The electron density distribution of crystalline m-nitroaniline has been determined from a multipole model refinement against high resolution X-ray diffraction data. The topology of the resulting electron density has been analysed on the basis of the quantum theory of atoms in molecules (QTAIM) to characterise the intermolecular interactions. The dipole moment value for the molecule within the crystal has been determined within the multipolar and QTAIM partition schemes. The role of the intermolecular interactions in the molecular dipole moment enhancement with respect to the free molecule is discussed. Their influence on other molecular properties is also analysed.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2008.12.020