Computational approach to estimate layer structures of organic derivatives of boehmite |
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| Affiliation: | 1. Department of Industrial Chemistry, Osaka Prefectural College of Technology, Neyagawa City, Osaka 572-8570, Japan;2. Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Katsura University, Katsura, Kyoto 615-8510, Japan;1. State Key Laboratory of Fine Chemicals, School of Chemistry, Dalian University of Technology, Dalian 116024, China;2. Department of Chemical Engineering, Qufu Normal University, Qufu, China;3. Center for Applied Energy Research, University of Kentucky, Lexington, KY 40511, USA;1. Université de Lorraine/CNRS, SRSMC, UMR7565, F-54506 Vandoeuvre-lès-Nancy cedex, France;2. Université de Haute Alsace (UHA)/CNRS, Axe Matériaux à Porosité Contrôlée (MPC), Institut de Science des Matériaux de Mulhouse (IS2M), UMR 7361, F-68093 Mulhouse cedex, France;3. Université de Lorraine/CNRS, LCPME, UMR7564, F-54600 Villers-lès-Nancy, France;1. Faculty of Chemical and Natural Resources Engineering, Universiti Malaysia Pahang, Gambang, 26300 Kuantan, Pahang, Malaysia;2. Centre of Excellence for Advanced Research in Fluid Flow, Universiti Malaysia Pahang, Gambang, 26300 Kuantan, Pahang, Malaysia |
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| Abstract: | The observed basal spacings of the alkyl derivatives of boehmite, AlO(OH)1−x(OR)x, obtained by the reaction of aluminum metal or aluminum alkoxides with alcohols at 250–300 °C was only slightly affected by the population (x) of the alkyl groups (x=0.39−0.21) (Chem. Mater. 12 (2000) 55). In order to clarify the origin of this independency, the molecular mechanics (MM) calculation was carried out, and the effect of the alkyl population upon the basal spacing of the butyl derivative of boehmite, AlO(OH)1−x(OCH2CH2 CH2CH3)x, was examined in a range of x=0.00–0.30. The calculated results clearly suggested that in the range of x from 0.3 to 0.2, the boehmite derivative has the bilayer arrangement of the alkyl groups with essentially all-trans conformation. In this range, the basal spacing was only slightly affected by the population of the alkyl groups because it is determined by the most crowded part of the assembly of the alkyl chains. Since the alkyl chains are fixed to the host layers through the covalent bonding, decrease in the alkyl population does not affect essential feature of the alkyl derivatives of layered inorganics. |
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