Studying Local Electrostatics by Terahertz Spectroscopy Using Amines as a Probe

Simon Schulke, Melinda Nolten,Gerhard Schwaab,Martina Havenith

Chemphyschem : a European journal of chemical physics and physical chemistry(2023)

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In a previous study[1] we could show that a large amplitude mode of the zwitterion glycine can serve as a sensitive probe for protonation and allows to deduce local pKa values. Here we show that the underlying concept is more general: We present the results of a pH dependent measurement of Terahertz-FTIR (THz-FTIR) spectra of solvated amines, i. e. Diethylamine (DEA), Triethylamine (TEA), and Diisopropylamine (DiPA). We show that amines serve as a sensitive, label free probe for local protonation. Protonation of the amines yield intensity changes which can be quantified by precise THz spectroscopy (30 cm-1-450 cm-1). A detailed analysis allows us to correlate the titration spectra of solvated amines in the THz range with pKa values. This demonstrates the potential of THz spectroscopy to probe the charge state of biomolecules in water in a label free manner. pH-dependent THz Spectroscopy of aqueous amine solutions allows to separate distinct spectroscopic features of protonated and neutral amine species. Possible applications include the label free investigation of local pKa values.+image
Amines,Hydration,Local Electrostatics,THz Spectroscopy,Titration
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