论文标题
在超临界二氧化碳中布洛芬小分子的构象组成研究中，高压NMR光谱学研究
High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide
论文作者
论文摘要
讨论了在状态超临界参数上进行NMR测量的实验方法。开发了高压NMR细胞的新型设计，从而消除了领域不均匀性，从而增加了超临界状态下实验的灵敏度。对MD仿真和NMR数据的分析表明，沿关键等级1.3 \ r {HO} CR（CO2）沿超临界二氧化碳中的溶液中的两个构象异构体占主导地位。从MD模拟和NMR光谱中计算出的构象异构群体彼此一致
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
