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首页> 外文期刊>Chemistry: A European journal >Influence of the Molecular Surface Characteristics of the Diastereoisomers of a Quartet Molecule on their Physicochemical Properties: A Linear Solvation Free-Energy Study
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Influence of the Molecular Surface Characteristics of the Diastereoisomers of a Quartet Molecule on their Physicochemical Properties: A Linear Solvation Free-Energy Study

机译：四方分子非对映异构体分子表面特征对其理化性质的影响：线性溶剂化自由能研究

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摘要

The influence of the molecular surface characteristics on the ability of a molecule, the quartet 2, 4, 6-trichloro-#alpha#, #alpha#, #alpha#', #alpha#', #alpha#", #alpha#",-hexaquis (pentachlorophenyl) mesitylene (1), to interact with the neighboring solvent molecules is studied. As physicochemical properties for this study we chose the influence of the surrounding medium o n the differential chromatographic retention of two atropisomeric forms of 1, the diastereomers with C_2 and D_3 symmetries, the isomerization equilibrium between these two diastereomers, and their tumbling processes in solid or viscous amorphous matrices, as observed by ESR spectroscopy. In these studies we have employed linear solvation free energy relationships (LSER), considering as the most important solute/solvent interactions the cavitational effect, the dipolarity/polarizability, and the hydrogen-bonding ability of the solvent. In order to use such an LSER approach efficiently, a general classification of classical organic solvents in eleven different categories has been carried out. The results of this study demonstrate that the shape and roughness (fractality) of the diastereomers of quartet 1 are among their most important molecular characteristics in relation to their ability to interact with the surrounding media. These molecular parameters modify the studied properties mainly as a result of cavitational effects. In contrast, when the cavitational effects are not important, as occurs with the tumbling of the isomers inside the preformed cavities of the solvent, the unique molecular parameter that discriminates the behavior of both stereoisomers seems to be the dipolarity/polarizability. From this study we can conclude that the intrinsic surface characteristics of this molecule plays an influential role in many of its physicochemical properties.
机译：分子表面特征对分子能力的影响，四元组2、4、6-三氯-＃alpha＃，＃alpha＃，＃alpha＃'，＃alpha＃'，＃alpha＃“，＃alpha＃研究了与相邻溶剂分子相互作用的六-（五氯苯基）均三甲苯（1）。作为这项研究的理化性质，我们选择了周围介质对两种阻转异构体形式1（具有C_2和D_3对称性的非对映异构体），这两种非对映异构体之间的异构化平衡以及它们在固体或粘性下的翻滚过程的影响。通过ESR光谱观察到的无定形基质。在这些研究中，我们采用线性溶剂化自由能关系（LSER），将最重要的溶质/溶剂相互作用考虑为空化效应，偶极/极化性和溶剂的氢键能力。为了有效地使用这种LSER方法，已经对11种不同类别的经典有机溶剂进行了一般分类。这项研究的结果表明，四重奏1的非对映异构体的形状和粗糙度（分数）是它们与周围介质相互作用的能力中最重要的分子特征之一。这些分子参数主要是由于空化作用而改变了所研究的性质。相反，当空化效应不重要时（如在溶剂的预制腔内异构体翻滚时所发生的情况），区分两种立体异构体行为的独特分子参数似乎是偶极/极化率。从这项研究中我们可以得出结论，该分子的固有表面特征在其许多物理化学性质中起着重要作用。

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