Terahertz spectroscopy of Bisphenol "A", "AF", "S", "E" and the interrelationship between their molecular vibrations.
Terahertz spectroscopy of Bisphenol "A", "AF", "S", "E" and the interrelationship between their molecular vibrations.
复制标题
DOI：
10.1016/j.saa.2018.09.051
复制
发表时间：
2019-02
期刊：
影响因子：
--
通讯作者：
Yiwen Sun;Xingxing Lu;Pengju Du;Pengfei Xie;Ramzan Ullah
中科院分区：
文献类型：
--
作者：
Yiwen Sun;Xingxing Lu;Pengju Du;Pengfei Xie;Ramzan Ullah
双酚A是一种广泛存在的环境激素。在禁止在某些应用中使用BPA之后，它逐渐被其变体所取代。然而，双酚“A”的这些变体也是有害的。因此，找到这些材料之间的相似性并将它们全部置于限制之下以避免有害影响至关重要。因此，双酚“A”、“AF”、“E”和“S”通过太赫兹光谱（0.5-2.5 THz）进行研究。基于密度泛函理论计算，发现并分配了各种分子振动。还计算了折射率。主成分分析揭示了它们检测的临界振动频率，并显示了它们之间的相关性。
Bisphenol “A” is a widespread environmental hormone. After the prohibition on the use of BPA in some applications, it is progressively replaced by its variants. However, these variants of Bisphenol “A” are also noxious. It is therefore of the utmost importance to find the similarity among these materials and put all of them under restriction to avoid harmful effects. Therefore, Bisphenol “A”, “AF”, “E”, and “S” are studied by Terahertz spectroscopy (0.5–2.5 THz). Various molecular vibrations are found and assigned based on density-functional-theory calculations. Refractive Indices are calculated as well. The principal component analysis reveals the critical vibrational frequencies for their detection and shows the correlation between them.