高压NMR光谱法研究布洛芬小分子在超临界carbon dioxide中的构象组成
High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide
摘要：
本文讨论了在超临界状态参数下进行核磁共振测量的一种实验方法。一种新的设计的高压核磁共振池的开发，它允许消除场的不均匀性，从而增加在超临界状态下的实验的灵敏度。分子动力学模拟和核磁共振数据的分析表明，布洛芬的两种构象占主导地位的溶液中，在超临界CO2沿临界等容线1.3 \r{ho} cr（CO2）。分子动力学模拟计算的构象布居与核磁共振谱计算的构象布居基本一致
英文摘要：
An experimental approach in conducting NMR measurements at supercritical parameters of state is discussed. A novel design of the high-pressure NMR cell was developed which allowed eliminating the field inhomogeneity and, thus, increasing the sensitivity of the experiment at the supercritical state. Analysis of the MD simulations and NMR data showed that two conformers of ibuprofen dominate in the solution in supercritical CO2 along the critical isochore 1.3 \r{ho}cr(CO2). Conformer populations calculated from MD simulations and from NMR spectra agree with each other
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