화학공학소재연구정보센터
International Journal of Molecular Sciences, Vol.8, No.2, 103-115, 2007
Electron charge density distribution from X-ray diffraction study of the M-nitrophenol compound in the monoclinic form
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(1)/n. The molecular dipole moment has been estimated experimentally. High resolution single crystal diffraction experiment was performed at low temperature with MoK alpha radiation. The crystal structure was refined using the multipolar model of Hansen and Coppens (1978). The molecular electron charge density distribution is described accurately. The study reveals the nature of inter-molecular interactions including charge transfer and hydrogen bonds. In this crystal, hydrogen bonds of moderate strength occur between the hydroxyl group and the O atom in the nitro one.