Study Of Solvent Effect On Frequency Shift Of Molecule Vibration Spectrum

In solution there exist sorts of interaction between solute molecular and solvent molecular ,which is reflected by the spectrum like frequency shift intensity and linewidth change of a vibration band .with the development of chemistry , biology and single molecular study ,it becomes imperative to study solvent effect deeply.In the paper , the frequency shifts of acetone's v_c=0 vibration andC=C conjugated bond vibration of P-carotene effected by more than ten sorts of solvent were caculated ,which is in order to validate therelationship between the Kirkwood parameter and number of acceptors number AN . From the effect of kinds of interactions consist insolvent interior , It was discussed and the n-π electric transition of acetone's v_c=0 vibration and the π-π electric transition of P-carotene's vc=c vibration effected by solvent effect,which enable thewide of energy spectroscopy were analysed qualitatively. Based on self-consistent -reaction -field theory (SCRF) of solvent effect, the data of acetone's frequency shift was calculated by Hartree-Fock quantum chemeistry method.with Gaussian 98 procedure in RHF/6-31+G(D) level .the connected data was compared with experimental one . Through experimentation and theory calculation, we try to find a theory model and ascertain related parameter suitable for solvent effect. The theory model...