Structural role of hydrogen bond networks in amino acid–acid systems. (I) The network with highly polarizable OHO hydrogen bonds in sarcosine–methanesulfonic acid (2:1) crystal
- 作者：Marek Ilczyszyn ; Dorota Chwaleba ; Krzysztof Mierzwicki ; Maria M. Ilczyszyn
- 关键词：Sarcosine– ; methanesulfonic acid crystal ; X-ray ; IR ; DSC ; DFT ; Hydrogen bond ; Proton transfer ; Polarizability ; Phase transition
- 刊名：Chemical Physics
- 出版年：2008
- 期刊代码：18_03010104
- 类别：ch
- 出版时间：3 July 2008
- 卷：351
- 期：1-3
- 页码：99-105
- 文件大小：404 K
摘要
The sarcosine–methanesulfonic acid (2:1) crystal was selected for examination of two problems: relations between different components of the amino acid–acid hydrogen bond network and a role of very strong and highly polarizable OHO hydrogen bond in the main structural units of the crystal: sarcosinium–sarcosine dimers (complexes). Our observations are based on phase transitions of the crystal monitored by DSC, X-ray diffraction and temperature evolutions of selected bands of IR spectra. Our experimental and DFT results provide information on the potential energy profile of the OHO proton and its evolution with temperature. The O
O distance of the primary hydrogen bond remains almost unchanged and its proton is strongly delocalized and sensitive on neighbour NHO hydrogen bond. We propose a possible mechanism of the phase transitions and coupling between νC
O vibrations of the carboxyl group and moving of the proton in neighbour OHO hydrogen bridge.
O distance of the primary hydrogen bond remains almost unchanged and its proton is strongly delocalized and sensitive on neighbour NHO hydrogen bond. We propose a possible mechanism of the phase transitions and coupling between νC