FT-IR and FT-Raman investigations of the chemosensing material para-hexafluoroisopropanol aniline

As an important chemosensing material involving hexafluoroisopropanol (HFIP) for detecting nerve agents, para-HFIP aniline (p-HFIPA) has been firstly synthesized through a new reaction approach and then characterized by nuclear magnetic resonance and mass spectrometry experiments. Fourier transform infrared absorption spectroscopy (FT-IR) and FT-Raman spectra of p-HFIPA have been obtained in the regions of 4000-500 and 4000-200 cm(-1), respectively. Detailed identifications of its fundamental vibrational bands have been given for the first time. Moreover, p-HFIPA has been optimized and vibrational wavenumber analysis can be subsequently performed via density functional theory (DFT) approach in order to assist these identifications in the experimental FT-IR and FT-Raman spectra. The present experimental FT-IR and FT-Raman spectra of p-HFIPA are in good agreement with theoretical FT-IR and FT-Raman spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.