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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Influence of Environmental Humidity on Organization and Molecular Dynamics of Heteromacrocyclic Assemblies
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Influence of Environmental Humidity on Organization and Molecular Dynamics of Heteromacrocyclic Assemblies

机译：环境湿度对杂环组合的组织和分子动力学的影响

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摘要

ID and 2D NMR study, Car—Parrinello molecular dynamics, as well as classical molecular dynamics were employed to investigate three derivatives of benzodiazacoronands (achiral compounds which are able to form single crystals with a planar chirality) with intention to explain all subtle effects important during their preorganization, the step anticipating formation of crystals. The experimental study was carried out in two solvents: chloroform and DMSO either containing traces of water (commercial samples) or carefully dried over molecular sieves. Both methods revealed that environmental humidity has a dramatic influence on topology of solute—solvent interactions. Damping of the macrocycle dynamics by its diverse types of interactions with water molecules was shown by computational means. In the most spectacular experiment, we have proved that in chloroform-d during the low temperature measurements traces of water dramatically change the spectral pattern, leading to isochronous NMR signals of the AB spin system of benzodiazacoronand. The temperature of isochronous point (TIP) strongly depends on the benzodiazacoronand/water (BW) ratio. This observation opens a pathway to a new strategy based on variable temperature crystallizations and fitting of BW ratio with hope to optimize conditions for formation of chiral crystals.
机译：1D和2D NMR研究，Car-Parrinello分子动力学以及经典分子动力学被用来研究苯并二氮杂呋喃酮（能够形成具有平面手性的单晶体的非手性化合物）的三种衍生物，目的是解释在此过程中所有重要的细微影响。它们的预组织，即预期形成晶体的步骤。实验研究是在两种溶剂中进行的：氯仿和DMSO，它们含有痕量的水（商业样品）或通过分子筛仔细干燥。两种方法均表明，环境湿度对溶质-溶剂相互作用的拓扑结构具有显着影响。通过计算手段显示了与水分子相互作用的大环动力学的阻尼。在最引人注目的实验中，我们证明了在低温测量过程中的氯仿-d中，痕量的水会显着改变光谱模式，从而导致苯并二氮杂呋喃酮和AB自旋体系的等时NMR信号。等时点（TIP）的温度在很大程度上取决于苯并二氮杂卓龙与水（BW）的比率。该观察为基于可变温度结晶和BW比的拟合开辟了一种新策略的途径，希望能优化形成手性晶体的条件。

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