...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystal growth & design >NMR Crystallography, Hydrogen Bonding and Optical Properties of the Novel 2D Hybrid Oxyfluorotitanate [H(2)taz](2)center dot(Ti5O5F12)
【24h】

NMR Crystallography, Hydrogen Bonding and Optical Properties of the Novel 2D Hybrid Oxyfluorotitanate [H(2)taz](2)center dot(Ti5O5F12)

机译：NMR晶体术，氢键和光学性质的新型2D杂交氧氧杂盐钛[H（2）TAZ]（2）中心点（Ti5O5F12）

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The new 2D hybrid oxyfluorotitanate [H(2)taz](2)center dot (Ti5O5F12), where [H(2)taz](+) represents 1,4-diH-1,2,4-triazohum cation ([C2N3H4](+)), has been prepared, and its structure has been refined from powder X-ray diffraction data. It is built up from (infinity)(Ti5O5F12)(2-) inorganic layers separated by [H(2)taz](+) cations and adopts the same space group (Cmm2) and, considering the inorganic part, the same structure as [H(2)gua](2)center dot(Ti5O5F12), where [H(2)gua](+) represents guanidinium cation ([C(NH2)(3)](+)). The substitution of [H(2)gua](+) by [H(2)taz](+) was aimed at reduction of the refractive index, while a high optical band gap was maintained. The substitution effect is small, but [H(2)taz](2)center dot(Ti5O5F12) could also allow a high UV protection with a good aesthetic effect. In [H(2)taz](2)center dot(Ti5O5F12), a 50% site occupancy is attributed to one H atom site and two mirror symmetry related positions have a mixed C and N composition, preventing DFT calculations from being performed for the structural cell and preventing the cation configuration from being determined. Three ordered structures have then been constructed by using a double cell in the Cmc2(1) space group and their geometries DFT optimized. The resulting calculated H-1 NMR parameters are in good agreement with experimental values for the structure that involves the most stable 1,4-diEl(+) tautomer. H-1 and F-19 solid-state NMR and DFT modeling of NMR parameters of [H(2)gua](2)center dot(Ti5O5F12) have been also achieved for the sake of comparison. Moreover, it is demonstrated that for hybrid materials, in the same way as for molecular solids, the comparison of the H-1 chemical shielding values calculated from the full crystal structure, from the cations alone, and from an isolated cation provides a quantitative way of assessing hydrogen bonding, between organic and inorganic parts and between organic cations, as well as intercationic ring current effects.
机译：新的2D杂化氧氟氟钛酸盐[H（2）TAZ]（2）中心点（Ti5O5F12），其中[H（2）TAZ]（+）代表1,4-DiH-1,2,4-三唑鎓阳离子（[C2N3H4已经制备（+）），其结构已从粉末X射线衍射数据中精制。由（Infinity）（Ti5O5F12）（2-）无机层由[H（2）TAZ]（+）阳离子分开，并采用相同的空间组（CMM2），并且考虑到无机部分，与[H（2）GUA]（2）中心点（Ti5O5F12），其中[H（2）GUA]（+）代表胍鎓阳离子（[C（NH2）（3）]（+））。 [H（2）GUA]（+）取代[H（2）TAZ]（+）的取代旨在减少折射率，而保持高光带间隙。替代效果很小，但[H（2）TAZ]（2）中心点（Ti5O5F12）还可以允许高紫外线保护具有良好的美学效果。在[H（2）TAZ]（2）中心点（Ti5O5F12）中，50％的位点占用率归因于一个H原子位点，并且两个镜面对称相关位置具有混合的C和N组成，防止DFT计算正在进行结构细胞并防止阳离子配置确定。然后，通过在CMC2（1）空间组中的双电池及其几何DFT优化的双细胞来构建三个有序的结构。得到的计算的H-1 NMR参数与涉及最稳定的1,4-二极管（+）互变异构体的结构的实验值良好。为了比较，还达到了[H（2）GUA]（2）中心点（Ti5O5F12）的NMR参数的H-1和F-19固态NMR和DFT建模。此外，证明了对于混合材料，以与分子固体相同的方式，从单独的阳离子和分离的阳离子从全晶体结构计算的H-1化学屏蔽值的比较提供了定量的方式评估氢键，有机物和无机零部件和有机阳离子之间的氢键，以及间脉络电流效应。

著录项

  • 来源
    《Crystal growth & design》 |2018年第11期|共12页
  • 作者

    Albino Marjorie; Body Monique; Legein Christophe; Hemon-Ribaud Annie; Leblanc Marc; Maisonneuve Vincent; Lhoste Jerome;

  • 作者单位

    Le Mans Univ CNRS UMR 6283 IMMM Ave Olivier Messiaen F-72085 Le Mans 9 France;

    Le Mans Univ CNRS UMR 6283 IMMM Ave Olivier Messiaen F-72085 Le Mans 9 France;

    Le Mans Univ CNRS UMR 6283 IMMM Ave Olivier Messiaen F-72085 Le Mans 9 France;

    Le Mans Univ CNRS UMR 6283 IMMM Ave Olivier Messiaen F-72085 Le Mans 9 France;

    Le Mans Univ CNRS UMR 6283 IMMM Ave Olivier Messiaen F-72085 Le Mans 9 France;

    Le Mans Univ CNRS UMR 6283 IMMM Ave Olivier Messiaen F-72085 Le Mans 9 France;

    Le Mans Univ CNRS UMR 6283 IMMM Ave Olivier Messiaen F-72085 Le Mans 9 France;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号