A direct ab initio molecular dynamics (MD) study on the benzophenone–water 1 : 1 complex

Abstract

Direct ab initio molecular dynamics (MD) method has been applied to a benzophenone–water 1 : 1 complex Bp(H₂O) and free benzophenone (Bp) to elucidate the effects of zero-point energy (ZPE) vibration and temperature on the absorption spectra of Bp(H₂O). The n–π* transition of free-Bp (S₁ state) was blue-shifted by the interaction with a water molecule, whereas three π–π* transitions (S₂, S₃ and S₄) were red-shifted. The effects of the ZPE vibration and temperature of Bp(H₂O) increased the intensity of the n–π* transition of Bp(H₂O) and caused broadening of the π–π* transitions. In case of the temperature effect, the intensity of n–π* transition increases with increasing temperature. The electronic states of Bp(H₂O) were discussed on the basis of the theoretical results.