Charge Density Analysis of 2,6-Dinitrophenol

The charge density
of 2,6-dinitrophenol has been carefully determined
from low temperature (20 K) single crystal X-ray diffraction data
and periodic ab initio theoretical calculations.
The topological analysis performed on the refined densities within
the framework of the Quantum Theory of Atoms in Molecules (QTAIM),
allowed us to characterize, both qualitatively and quantitatively,
the various intra- and intermolecular interactions existing in the
crystal structure of this compound. Notably two strong intramolecular
noncovalent interactions have been characterized (O···H, De > 60 kJ/mol; O···O, De ∼ 19 kJ/mol). In addition, a series
of weaker intermolecular interactions (O···N, O···O,
O···C, and C···C) with estimated dissociation
energies of 1–9 kJ/mol have been identified.