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这是我文章引言内容，请帮忙把各段连接，还有句句的连接，还有句式和语法 Hydrogen-bonding is an extensively investigated phenomenon, especially due to its importance for biological systems. Various experimental methods are employed to characterize hydrogen bonds. For the liquid state, where the formation and cleavage of such complexes occurs rapidly, vibrational spectroscopy such as IR and Raman are ideally suited to detect hydrogen-bonding because they cover both structural and dynamic aspects. Whereas the wavenumber position of a vibrational band, which relates to the corresponding internuclear force constants, is dependent on electronic structure and bonding, the line width contains information about molecular dynamics. As compared to IR absorption spectroscopy, Raman spectroscopy can reveal additional information from a line width analysis. The interpretation of vibrational spectroscopic data can be expanded in conjunction with an appropriate theoretical model that correlates the experimentally observed spectral features with explicit molecular structures that are present in the liquid. In this respect, modern quantum chemical approaches can strongly contribute to our understanding of the hydrogen bond. However, it is necessarily the case that the effective pair potentials, which were parametrized to describe the properties of neat liquids, will accurately predict the properties of mixtures. In particular, it is known that the Lorentz-Berthelot combining rules for describing the cross-potentials of Lennard-Jones interactions tend to underestimate the interactions of unlike species. These concerns notwithstanding, simulations of mixtures have been reasonably successful in predicting mixture properties. Nevertheless, it remains an important task to compare experimental and predicted properties of the mixtures. Investigations on water-acetone mixtures have been performed by the spectroscopic method and molecular dynamics simulation. The infrared spectroscopic results suggest that dipole-dipole interactions, hydrogen bonding and hydrophobic interactions play an important role in water-acetone mixtures. Although there has been some successful theoretical treatments and experiment， a detailed analysis of the hydrogen bond interaction known to exist between acetone and water, is still lacking. In this study, Raman spectra of liquid acetone and its binary mixtures was recorded and analyzed to influence of hydrogen bond formation and study them rigorously in neat acetone as well as in binary mixtures (H2O+Acetone). Ab initio calculations for optimized geometries and wavenumbers of the different normal modes were also made in order to understand and explain the spectral features observed in the binary mixture with varying mole fraction of the reference system, Acetone. |
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