Maienschein-Cline Mark G, Londergan Casey H
J Phys Chem A. 2007 Oct 11;111(40):10020-5. doi: 10.1021/jp0761158. Epub 2007 Sep 15.
Infrared absorption spectra in the C[triple bond]N stretching frequency region were collected for methyl thiocyanate, the simplest model aliphatic thiocyanate, in several common solvents to establish the dependence of the C[triple bond]N spectral band of aliphatic thiocyanate on its local solvation environment. Systematic changes in the C[triple bond]N bandwidth indicate that it reports on fast solvation dynamics. Anomalous asymmetry and temperature dependence of the C[triple bond]N band in fluorinated alcohol solvents indicates that these solvents participate in formation of a discrete hydrogen-bonded complex with the C[triple bond]N end of methyl thiocyanate. These observations indicate that the C[triple bond]N band of thiocyanate could be an effective site-specific probe of both specific hydrogen bonding and local dynamics in more complex systems, such as peptides and proteins.
针对最简单的脂肪族硫氰酸酯模型——甲基硫氰酸酯，在几种常见溶剂中收集了其在C≡N伸缩频率区域的红外吸收光谱，以确定脂肪族硫氰酸酯的C≡N光谱带对其局部溶剂化环境的依赖性。C≡N带宽的系统性变化表明它反映了快速的溶剂化动力学。氟化醇溶剂中C≡N带的异常不对称性和温度依赖性表明，这些溶剂参与了与甲基硫氰酸酯的C≡N端形成离散的氢键复合物。这些观察结果表明，硫氰酸酯的C≡N带可能是更复杂系统（如肽和蛋白质）中特定氢键和局部动力学的有效位点特异性探针。
