Abstract-Molecular vibrations of bisphenol “S” revealed by FTIR spectroscopy and their correlation with bisphenol “A” disclosed by principal component analysis

Ramzan Ullah and Xiangzhao Wang

Bisphenol “S” (BPS), a common replacement for bisphenol “A” (BPA) after its ban in food contact applications, is studied by Fourier transform infrared (FTIR) spectroscopy (400–6800  cm−1$400–6800{\mathrm{cm}}^{-1}$). Identified molecular vibrations are assigned based on density functional theory calculations. As BPS is suspected to be as toxic as BPA, principal component analysis is used to find possible correlations among their molecular vibrations. We have found frequencies showing a connection between these two materials via molecular vibrations, helping not only to categorize such materials but also to find the origin of their toxicity.

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