Abstract
Matrix-isolation infrared spectroscopy was used to identify a reaction intermediate of 2-nitrophenol with an aid of density-functional-theory (DFT) calculations. The observed FTIR bands of a product from 2-nitrophenol upon irradiation of 248 nm were assigned to an aci-nitro isomer among 2 × 2 possible conformations, cis/ trans around the C N +(O −)OH and CN + (O −) OH bond axes, by comparison with calculated spectral patterns. A reverse reaction from aci-nitro isomer to 2-nitrophenol was observed upon irradiation with λ > 450 nm. The mechanism of this reversible photoreaction is discussed in terms of the vertical transition wavelengths and the oscillator strengths obtained by time-dependent DFT calculation.
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