3 years ago

C–H···O Interaction in Methanol–Water Solution Revealed from Raman Spectroscopy and Theoretical Calculations

C–H···O Interaction in Methanol–Water Solution Revealed from Raman Spectroscopy and Theoretical Calculations
Yuxi Wang, Yuanqin Yu, Wei Fan, Shilin Liu, Jin Sun, Xiaoguo Zhou
A combination of temperature-dependent Raman spectroscopy and quantum chemistry calculation was employed to investigate the blue shift of CH3 stretching vibration in methanol–water mixtures. It shows that the conventional O–H···O hydrogen bonds do not fully dominate the origin of the C–H blue shift and the weak C–H···O interactions also contribute to it. This is consistent with the temperature-dependent results, which reveal that the C–H···O interaction is enhanced upon increasing the temperature, leading to further C–H blue shift in observed spectra at high temperature. This behavior is in contrast with the general trend that the conventional O–H···O hydrogen bond is destroyed by the temperature. The results will shed new light onto the nature of the C–H···O interaction and be helpful to understand hydrophilic and hydrophobic interactions of amphiphilic molecules in different environments.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcb.7b06036

DOI: 10.1021/acs.jpcb.7b06036

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