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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structure determination of two intercalated compounds VOP4 center dot(CH2)(4)O and VOPO4 center dot OH-(CH2)(2)-O-(CH2)(2)-OH; synchrotron powder diffraction and molecular modelling
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Structure determination of two intercalated compounds VOP4 center dot(CH2)(4)O and VOPO4 center dot OH-(CH2)(2)-O-(CH2)(2)-OH; synchrotron powder diffraction and molecular modelling

机译：确定两个插入化合物VOP4中心点（CH2）（4）O和VOPO4中心点OH-（CH2）（2）-O-（CH2）（2）-OH的结构;同步加速器粉末衍射和分子模拟

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The crystal structures of two intercalated compounds have been determined using a combination of synchrotron powder diffraction and molecular mechanics simulations: (1) vanadyl phosphate intercalated with tetrahydrofuran. VOPO4(CH2)(4)O. and (2) vanadyl phosphate intercalated with diethylene glycol, VOPO4HO . (CH2)2(O)(CH2)(2)OH. Both intercalates preserve the tetragonal space group P4, as found in the host structure VOPO4. 2H(2)O. (1): a = 6.208, c = 8.930 Angstrom, Z = 2, D-x = 2.51 g cm(-3); (2): a = 6.223, c = 11.417 Angstrom, Z = 2, D-x = 2.66 g cm(-3). Both intercalates exhibit the: same type of orientational disorder in the arrangement of guest molecules, as observed in the same host compound intercalated with water. These two intercalates also exhibit, rather surprisingly, perfect ordering in layer stacking without the displacement disorder, characteristic of many intercalated layered structures. Thanks to this regularity in the arrangement of guests and layers, synchrotron powder diffraction could be used in the present structure determination. The present results also enabled the analysis of the effect of geometrical parameters characterizing the mutual host-guest complementarity and the effect of host-guest and guest-guest interaction on the crystal packing of intercalates. [References: 20]
机译：已使用同步加速器粉末衍射和分子力学模拟相结合确定了两种插层化合物的晶体结构：（1）磷酸钒氧钒与四氢呋喃插层。 VOPO4（CH2）（4）O。 （2）磷酸钒氧钒与二甘醇VOPO4HO插入。 （CH2）2（O）（CH2）（2）OH。如在主体结构VOPO4中所发现的，两个插层均保留了四边形空间群P4 / n。 2H（2）O。 （1）：a ＝ 6.208，c ＝ 8.930埃，Z ＝ 2，D-x ＝ 2.51g cm（-3）; （2）：a ＝ 6.223，c ＝ 11.417埃，Z ＝ 2，D-x ＝ 2.66g cm（-3）。两种嵌入物均表现出以下特征：在客体分子的排列中，存在相同类型的取向紊乱，如在嵌入水的同一宿主化合物中所观察到的。令人惊讶的是，这两个插层在层堆叠中也表现出完美的有序性，而没有位移无序，这是许多插层结构的特征。由于客体和层的布置的这种规律性，同步加速器粉末衍射可用于当前的结构确定中。目前的结果还使得能够分析表征互主客体互补性的几何参数的影响以及主客体和客客体相互作用对插层晶体堆积的影响。 [参考：20]

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