IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
On the Electron Density Topology and Electrostatic Properties of Nitroanilines. A Theoretical Investigation on m-Nitroaniline and 2-Methyl-5-nitroaniline Crystals.
Autor/es:
ADOLFO C. FANTONI; C. GUSTAVO POZZI; GRACIELA PUNTE
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2009 vol. 113 p. 9527 - 9532
ISSN:
1089-5639
Resumen:
On the basis of the AIM theory, intermolecular interactions have been characterized in the B3LYP/6-31G** periodic electron density of the title compounds. Although the set of bond paths identified in each system is not fully equivalent to its experimental counterpart, agreement is reasonable with regard to the nature and relative importance of the intermolecular interactions at play. Within the AIM partition scheme, the molecular dipole moment of the in-crystal molecule was determined for the title compounds and the two closely related crystals of 2-methyl-4-nitroaniline and p-nitroaniline. Using a method that relies only on molecular calculations and a mean electric field approximation, it was possible to reproduce within 6% the values of the molecular dipole moment modulus obtained directly from the periodic electron densities. This result reveals that, for this kind of molecular crystal, enhancement of the dipole moment in going from the isolated molecule to the in-crystal one is an almost exclusively inductive effect.