electron charge density distribution from x-ray diffraction.pdfVIP

Int. J. Mol. Sci. 2007, 8, 103-115 International Journal of Molecular Sciences ISSN 1422-0067 © 2007 by MDPI /ijms/ Electron Charge Density Distribution from X-ray Diffraction Study of the M-Nitrophenol Compound in the Monoclinic Form Fodil Hamzaoui 1,*, Mokhtaria Drissi 1, Abdelkader Chouaih 1, Philippe Lagant 2 and Gérard 2 Vergoten 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; E-mail: Fhamzaoui@ Tél :+213 45 20 24 77, Fax : +213 45 20 24 77 Received: 30 October 2006 / Accepted: 17 January 2007 / Published: 16 February 2007 Abstract: At room temperature, the m-Nitrophenol (m-NPH) appears in two polymorphic structures: orthorhombic and monoclinic forms. In the present work, we shall focus on the monoclinic form of this compound which has a centrosymmetric structure with the space group P2 /n. The molecular dipole moment has been estimated experimentally. High 1 resolution single crystal diffraction experiment was performed at low temperature with MoKα radiation. The crystal structure was refined using the multipolar model of Hansen and Coppens (1978). The molecular electron charge density distribution is de