Structure of cis and trans-4-Bromophenylstyrylsulfones

A. Lalitha, A. D. Stephen, K. Pitchumani, C. Srinivasan, P. Kumaradhas
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Abstract

Natural and synthetic zeolites form a variety of beautiful framework structures. These structures contain cages or cavities as well as channels. Access to these channels, cages or cavities is through a pore or window, which can be of the same size or smaller than their sizes. In cation-exchanged faujasite zeolites, the cage sizes always depend on the cation size. The geometrical isomerization of 4-bromophenyl styryl sulfone has been studied in solution media as well as in the presence of various cation-exchanged Y-type faujasite zeolites.1 In these zeolites, the cage free volume decreases as the cation size increases, resulting in an increase in the proportion of the cisisomer. Moreover, it is observed that while stirring as a hexane slurry, the cis-isomer 1 readily goes into the zeolite cage while the trans-isomer 2 remains in the hexane. This suggests that the molecular dimension of the trans-isomer is incompatible for its facile entry through the cage window. This interesting observation prompted us to grow single crystals of compounds 1 and 2 to gain more insight into their molecular structures, geometrical conformations and intermolecular interactions. The cis and trans forms of 4-bromophenyl styryl sulfone compounds were synthesized as per reported methods.2,3 The final products of 1 and 2 were crystallized by a slow-evaporation method using the solvent isooctane. Initially, both structures were confirmed by the H-NMR and C-NMR spectra. The selected geometrical parameters of both molecules [1 & 2] are given in Table 2. The hydrogen bonding interactions of 1 and 2 are presented in Table 3. Figures 2(a) and 2(b) show the molecular structures of 1 & 2 with thermal ellipsoid atoms. In 1 & 2, the S–C(9) bond lengths are 1.762(8) and 1.758(4)Å, respectively; an average, this dimension is slightly longer compared with S–C(8) [1.372(9) X-ray Structure Analysis Online
顺式和反式4-溴苯基苯基砜的结构
天然和合成的沸石形成各种美丽的框架结构。这些结构包括笼或腔以及通道。进入这些通道、笼子或空腔需要通过一个孔或窗口,这些孔或窗口的大小可以与它们的大小相同,也可以比它们的大小更小。在阳离子交换的faujasite沸石中,笼型大小总是取决于阳离子的大小。本文研究了4-溴苯基苯乙烯基砜在溶液介质以及各种阳离子交换的y型faujasite沸石存在下的几何异构化在这些分子筛中,笼状自由体积随着阳离子尺寸的增大而减小,导致顺式异构体的比例增加。此外,还观察到,在作为己烷浆搅拌时,顺式异构体1很容易进入沸石笼,而反式异构体2则留在己烷中。这表明反式异构体的分子尺寸是不相容的,因为它容易通过笼窗进入。这一有趣的观察结果促使我们培养化合物1和2的单晶,以更深入地了解它们的分子结构、几何构象和分子间相互作用。根据所报道的方法合成了4-溴苯基苯乙烯砜化合物的顺式和反式。最终产物1和2采用慢蒸发法结晶,溶剂为异辛烷。最初,这两种结构都被H-NMR和C-NMR谱所证实。两个分子[1 & 2]所选择的几何参数如表2所示。1和2的氢键相互作用如表3所示。图2(a)和2(b)显示了1和2的热椭球原子的分子结构。在1和2中,S-C(9)键长分别为1.762(8)和1.758(4)Å;平均而言,与S-C(8)[1.372(9)]相比,该尺寸略长
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