Abstract
The unexpected redshifts of the NH and the blueshifts of the CH stretching frequencies with increasing pressure were observed in the pressure dependent Raman spectra of aniline at 0−7.7 GPa. Based on the natural bond orbital (NBO) analysis, the opposite frequency shifts of the CH and NH vibrations are attributed to the different pressure-induced change in the electronic antibonding occupancies of NH and CH. Further, the antibonding occupancy of \hbox{$\pi_{\mathrm{C{\mbox{-}}C}}^{\ast}$} π C - C ∗ and the charge of phenyl ring in aniline were evaluated, characterizing an increase of antibonding occupancy of \hbox{$\pi ^{\ast}_{\mathrm{C\mbox{-}C}}$} π C - C ∗ and a decrease of phenyl ring’s charge with increasing pressure. These results reflect that the NH-π and CH-π bonds, as the research target of intermolecular interaction, are becoming weaker as the pressure increases. The research would improve the understanding of the pressure effect on the intermolecular interactions of aniline.
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Chen, Y., Sun, C., Li, Z. et al. Investigation of aniline by high pressure Raman scattering spectroscopy and quantum chemical calculation. Eur. Phys. J. D 68, 70 (2014). https://doi.org/10.1140/epjd/e2014-40423-2
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DOI: https://doi.org/10.1140/epjd/e2014-40423-2