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Int. J. Mol. Sci. 2007, 8(2), 103-115; doi:10.3390/i8020103

Electron Charge Density Distribution from X-ray Diffraction Study of the M-Nitrophenol Compound in the Monoclinic Form

1
Laboratoire SEA2M, Département de Chimie, Université de Mostaganem, 27000 Mostaganem, Algeria.
2
UMR CNRS 8576 Glycobiologie Structurale et Fonctionnelle, Université des Sciences et Technologies, 59655 Villeneuve d’Ascq, France.
*
Author to whom correspondence should be addressed.
Received: 30 October 2006 / Accepted: 17 January 2007 / Published: 16 February 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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. View Full-Text
Keywords: Electron charge density; M-Nitrophenol; XD program; nonlinear optical compound (NLO) Electron charge density; M-Nitrophenol; XD program; nonlinear optical compound (NLO)
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Hamzaoui, F.; Drissi, M.; Chouaih, A.; Lagant, P.; Vergoten, G. Electron Charge Density Distribution from X-ray Diffraction Study of the M-Nitrophenol Compound in the Monoclinic Form. Int. J. Mol. Sci. 2007, 8, 103-115.

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