Abstract
At room temperature, the m-Nitrophenol (m-NPH) appears in two polymorphicstructures: orthorhombic and monoclinic forms. In the present work, we shall focus on themonoclinic form of this compound which has a centrosymmetric structure with the spacegroup P21/n. The molecular dipole moment has been estimated experimentally. Highresolution single crystal diffraction experiment was performed at low temperature withMoKα radiation. The crystal structure was refined using the multipolar model of Hansen andCoppens (1978). The molecular electron charge density distribution is described accurately.The study reveals the nature of inter-molecular interactions including charge transfer andhydrogen bonds. In this crystal, hydrogen bonds of moderate strength occur between thehydroxyl group and the O atom in the nitro one.
Highlights
It is known that m-Nitrophenol crystallizes into two polymorphic forms, with four molecules in the unit cell [1,2,3]
The electron density maps have been provided at different sections of the molecule
The rigid-body motion is described by three tensors T, L and S taking into account for translation, libration and the correlation between translation and libration, of the rigid group respectively. These tensors are obtained by a least-squares fit refinement using the observed atomic thermal motion parameters obtained by the refinement. This test indicated that the differences between the mean square displacements of atoms (MSDAs) along interatomic directions have magnitudes ∆ ≤ 10.10-4Å2 for the bonded pairs of the non-H atoms [15]
Summary
It is known that m-Nitrophenol crystallizes into two polymorphic forms (monoclinic P21/n and orthorhombic P212121), with four molecules in the unit cell [1,2,3]. The present work focuses on the structural and electronic charge density study of the molecule of the title compound in the monoclinic phase with the space group P21/n. The structure was first described by Panadares et al (1975) [4]. To achieve our work we have used the XD package software [5], for a non-spherical atom multipole refinement which has been developed by Hansen and Coppens (1978) [6]. One major component of this package is the program for the least square fitting of multipole model to the experimental data [78]. The electron density maps have been provided at different sections of the molecule. We have made available the electron charge distribution around the hydrogen bond and calculated the molecular dipole moment
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