Cβ–H stretching vibration as a new probe for conformation of n-propanol in gaseous and liquid states

• DOI: 10.1039/c6cp00244g
• Publication Date: 2016-03-17T17:07:00Z
• Authors: Yuanqin Yu; Yuxi Wang; Naiyin Hu; Ke Lin; Xiaoguo Zhou; Shilin Liu
• Keywords: Conformational isomerism; Propanol; Conformational change

The development of potential probes to identify molecular conformation is essential in organic and biological chemistry. In this work, we investigated a site-specific C-H stretching vibration as conformational probe for model compound, 1,1,3,3,3-deuterated n-propanol (CD3CH2CD2OH), using stimulated photoacoustic Raman spectroscopy the gas phase conventional spontaneous liquid state. Along with quantum chemistry calculations, experiment shows that CH2 symmetric mode at β-carbon position very sensitive structure can serve new all five its conformers. Compared O-H vibration, well-established sensor n-propanol, Cβ-H presented here better resolution Furthermore, probe, preference pure dilute water solution. It revealed liquid, molecules prefer trans-OH conformation, solution, enhanced, indicating play role further stabilizing This leads evolution gauche-OH are transferred upon diluting water. These results not only provide important information on structures different environments, but also demonstrate tool analysis. especially when considering hydrocarbon chains structural units molecules.