| 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. Most of chemical reaction and physiological mechanism perform in solution . furthermore, many reations was effected by solvent environment. Then solvent effect becomes important,and it is significant to study solvent effect .for example , the interaction between biomolecular enzyme and bottom substance must perform in body fluid, and its physiological function can realize.In the paper , the frequency shifts of acetone's vibration and C=C conjugated bond vibration of β-carotene effected by more than ten sorts of solvent were caculated ,which is in order to validate the relationship between the Kirkwood parameter and number of acceptors number AN . From the effect of kinds of interactions consist in solvent interior , It was discussed and the electric transition of acetone's vibration and the electric transition of β-carotene's vibration effected by solvent effect,which enable the wide 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 can reflect correctly that the frequency shift of vibration change with the solvent and solution concentration.Both C=O function group of acetone and C=C conjugated bond vibration of β-carotene have strong spectroscopy by common IR and resonance Raman methods. They are the most important function group of some biology molecular, and it is through these function groups that the physiological mechanism can realize . For the simple spectroscopy of acetone and β-carotene we select them as samples , which will make the study of complicated molecular easier . The compare between quantum chemistry result and experimental result . will help us to establish new theory model and ascertain the related parameter, and can offer reference to suitable theory ,further more ,the calculation itself can provide the symmetry of molecular, relative intensity of vibration mode and dipole values. experimentation was divided into IR section and Raman section . The IR section was carried on Niocolet 360FT-IRspectrum instrument , and sample pool , is NaCl liquid groove .the Raman spectroscopy of acetone and β-carotene was carried on Dilor Omars 89 Raman spectrometer made in France ,which use together focus system in external section ,whose prismatic precision of frating was ,select CCD as the photoelectricity transformation device ,select quartz capillary as sample groove .IR and Raman spectroscopy have complementarity in detecting molecular structure. In our experiment , the advantage of IR was that the fluorescence was avoiding ,solvent because the resonance Raman technique and together focus system were applied, the experiment validated the linear relationship between the frequency shift of C=O vibration and the number of acceptor the parameter . there were relation between the frequency shift and donor or acceptor number. The quantitative equation was always used in study solvent also. according to the results synthesized from experimental data, we could conclude that the results calculated by Gutmann equation were in agreement with the experimental data better than by KBM equation . The gutmann equation is more effective than KBM equation because of the KBM equation is based on a too oversimplified a diatomic oscillator in a continuous cavity of solvent in fact ,solvent induced vibrational frequency shifts...
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