Molecular conformation and liquid structure of 2-propanol through neutron diffraction

作者：Sahoo A; Sarkar S; Krishna P S R; Joarder R N^*

来源：Pramana - Journal of Physics, 2010, 74(5): 765-779.

DOI：10.1007/s12043-010-0097-5

• Molecular conformation
• structural correlation
• neutron diffraction
• X-ray diffraction

The neutron diffraction data analysis of deuterated liquid 2-propanol at room temperature to define its molecular conformation is presented. 2-Propanol being a large molecule with twelve atomic sites, the conformation analysis is tricky and an improved method of data analysis is given. The intermolecular structural correlations, i.e., hydrogen-bonded liquid structure, can be modelled accurately to extract the nature of the average hydrogen-bonded molecular association in liquid state at room temperature. Like other alcohols these are mostly hexamer ring chain (HRC) clusters. The cluster analysis of recent X-ray data available in the literature also support the same liquid structure.

• 出版日期2010-5