...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of the Brazilian Chemical Society >Understanding Solvent/Bixin Interactions by Raman Spectroscopy
【24h】

Understanding Solvent/Bixin Interactions by Raman Spectroscopy

机译：了解拉曼光谱法的溶剂/苄酸相互作用

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In this work, Raman spectroscopy and density functional theory (DFT) calculations have been used in order to understand the nature of the interaction between the carotenoid bixin and organic solvents with dielectric constant varying from ca. 2 (toluene) to ca. 47 (dimethyl sulfoxide). Raman shifts registered for the main carotenoid marker band, the C=C stretching mode (1525-1533 cm-1), were used as a probe to monitor spectral changes due to chemical interaction between bixin in the solid state with the analogous solvated species. Raman spectra of bixin in solution showed significant bathochromic shifts in the wavenumber position of ν(C=C) when compared with the solid state. Among the solutions, subtle differences were observed and the polarizability rather than dielectric constant of the solvents seems to be a more appropriate parameter to explain the differences in Raman shifts which could be correlated with the solvation degree of bixin. Correlation between DFT analysis and molecular dynamics simulations obtained for cis-bixin in DMSO and CHCl3 demonstrated that the interaction of the solute with the respective solvents occurs in specific portions of the molecule, however, this result was not confirmed by the experimental data since bixin is solvated by larger numbers of solvent molecules.
机译：在这项工作中，已使用拉曼光谱和密度泛函理论（DFT）计算，以了解类胡萝卜素磷蛋白和有机溶剂之间的相互作用性质，有机溶剂与介电常数不同于CA. 2（甲苯）到CA. 47（二甲基亚砜）。 RAMAN移位用于主类胡萝卜素标记带，C = C拉伸模式（1525-1533cm-1）用作探针，以监测由于苄酸在固态与类似溶剂化物质的固态之间的化学相互作用导致的光谱变化。与固态相比，溶液中的苄醛的拉曼光谱显示出在△（c = c）的波数位置中的显着的碱基偏移。在解决方案中，观察到微妙的差异，并且溶剂的极化性而不是介电常数似乎是更合适的参数，以解释可以与苄汀的溶剂化程度相关的拉曼偏移的差异。 DMSO和CHCl3中的CIS-BIXIN与分子动力学模拟的相关性证明了溶质与各种溶剂的相互作用发生在分子的特定部分中，然而，由于比宾是实验数据的实验数据由较大数量的溶剂分子溶剂化。

著录项

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