Terahertz spectroscopy of Bisphenol "A", "AF", "S", "E" and the interrelationship between their molecular vibrations

Yiwen Sun; Xingxing Lu; Pengju Du; Pengfei Xie; Ramzan Ullah

doi:10.1016/j.saa.2018.09.051

Terahertz spectroscopy of Bisphenol "A", "AF", "S", "E" and the interrelationship between their molecular vibrations

Spectrochim Acta A Mol Biomol Spectrosc. 2019 Feb 15:209:70-77. doi: 10.1016/j.saa.2018.09.051. Epub 2018 Oct 5.

Authors

Yiwen Sun¹, Xingxing Lu¹, Pengju Du¹, Pengfei Xie¹, Ramzan Ullah²

Affiliations

¹ National-Regional Key Technology Engineering Laboratory for Medical Ultrasound, Guangdong Provincial Key Laboratory of Biomedical Measurements and Ultrasound Imaging, Department of Biomedical Engineering, School of Medicine, Shenzhen University, Shenzhen 518060, China.
² Department of Physics, COMSATS Institute of Information Technology, Islamabad 45550, Pakistan. Electronic address: ramzanullah@gmail.com.

PMID: 30359851
DOI: 10.1016/j.saa.2018.09.051

Abstract

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.

Keywords: Bisphenol A (BPA); Bisphenol AF (BPAF); Bisphenol E (BPE); Bisphenol S (BPS); Density functional theory; Molecular vibrations; Principal component analysis (PCA); Terahertz spectroscopy; Toxic materials.