Investigation of aniline by high pressure Raman scattering spectroscopy and quantum chemical calculation

摘要: The unexpected redshifts of the NH and blueshifts CH stretching frequencies with increasing pressure were observed in dependent Raman spectra aniline at 0−7.7 GPa. Based on natural bond orbital (NBO) analysis, opposite frequency shifts vibrations are attributed to different pressure-induced change electronic antibonding occupancies CH. Further, occupancy \hbox{$\pi_{\mathrm{C{\mbox{-}}C}}^{\ast}$} π C - ∗ charge phenyl ring evaluated, characterizing an increase \hbox{$\pi ^{\ast}_{\mathrm{C\mbox{-}C}}$} a decrease ring’s pressure. These results reflect that NH-π CH-π bonds, as research target intermolecular interaction, becoming weaker increases. would improve understanding effect interactions aniline.