Center for Relativistic Laser Science

2017 120th KCS Meeting

It is important to understand the solvatochromism of Raman imaging, because it can be used to observe small molecules by detecting molecular vibrations and has better spatial resolution than IR imaging. To observe the small molecules, recent Raman imaging experiments attach labels to target molecules, which is called Raman tag imaging. This method can be used to observe the Raman spectra of molecules in the silent region. The silent region is 1800 to 2800 cm^-1 and certain functional groups show the Raman band in this region. Among the various functional groups, alkyne vibrations provide clear and strong Raman spectra in silent region. In Raman imaging, the alkyne probe can be used to explore the surrounding environment of the molecule through frequent shifts according to solvatochromism. We will show C≡C stretch frequency shifts distributions obtained by combining the SolEFP/HF/6-311++G** method with molecular dynamics simulation and compare with the C≡C stretch frequency shift components that were computed for various propargyl alcohol-(H₂O)_n clusters using ab initio(HF/6-311++G**) method.