Role of the hydrogen bonds in nitroanilines aggregation: Charge density study 3 of m-nitroaniline

C. G. POZZI; A.C. FANTONI; G. PUNTE; A. E. GOETA

CHEMICAL PHYSICS

Elsevier B. V.

Año: 2008

0301-0104

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.