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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Impact of chirality on peculiar ibuprofen molecular dynamics: hydrogen bonding organization and syn vs. anti carboxylic group conformations
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Impact of chirality on peculiar ibuprofen molecular dynamics: hydrogen bonding organization and syn vs. anti carboxylic group conformations

机译：手性对特殊布洛芬分子动力学的影响：氢键组织和SYN与抗羧基组的构象

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摘要

Studies of the impact of chirality on amorphous states are scarce. Here, we present combined dielectric relaxation spectroscopy (DRS) experiments and molecular dynamics (MD) simulation investigations of homochiral and racemic ibuprofen in the liquid, undercooled liquid and glassy states. The influence of chirality is particularly investigated on the syn and anti conformations of the -COOH moiety of the ibuprofen molecule and its link to the peculiar Debye-like dynamical process detected in this compound. Most of the studied properties are found to be nearly identical in the homochiral and racemic systems. But the polarity and intensity of the Debye-like process are clearly found to be more intense in the racemic mixture than in the enantiomerically pure ibuprofen. The difference is explained by the higher population of the anti conformation (with the higher dipole moment) and the lower population of hydrogen bonded cyclic dimers that can be transiently formed in the racemic mixture.
机译：对儿童对非晶态的影响的研究是稀缺的。 这里，我们在液体，过冷液体和玻璃状态中呈现HomoChiral和外消旋布洛芬的组合介电松弛光谱（DRS）实验和分子动力学（MD）模拟研究。 特别研究了性是对布洛芬分子的-COOH部分的同核和抗构象的影响及其与该化合物中检测到的特殊脱皮动态过程的链接。 发现大多数研究的性质在众世科和外消旋系统中几乎相同。 但是，清楚地发现脱皮的过程的极性和强度在外消旋混合物中比在对映体纯的布洛芬中更强烈。 差异由抗构象的群体较高（具有较高的偶极矩）和氢键合环状二聚体的较低群体来解释，其可以在外消旋混合物中瞬时形成。

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