IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
Role of the hydrogen bonds in nitroanilines’ aggregation: Charge density study
Autor/es:
C. G. POZZI; A. C. FANTONI; G. PUNTE; A. E. GOETA
Revista:
CHEMICAL PHYSICS
Editorial:
Elsevier
Referencias:
Lugar: Amsterdam; Año: 2009 vol. 358 p. 68 - 74
ISSN:
0301-0104
Resumen:
The electron density distribution of crystalline m-nitroaniline has been determined from a multipole model re .nement 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.