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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical and Spectroscopic Analysis of N,N′-Diphenylurea and N,N′-Dimethyl-N,N′-diphenylurea Conformations
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Theoretical and Spectroscopic Analysis of N,N′-Diphenylurea and N,N′-Dimethyl-N,N′-diphenylurea Conformations

机译：N，N′-二苯基脲和N，N′-二甲基-N，N′-二苯基脲构型的理论和光谱分析

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摘要

Structural organization of macromolecules is highly dependent on the conformational propensity of the monomer units. Our goal is to systematically quantify differences in the conformational propensities of aromatic oligourea foldamer units. Specifically, we investigate the conformational propensities of N,N′-diphenylurea and N,N′-dimethyl-N,N′-diphenylurea in different media using a combination of theoretical methods, and infrared and nuclear magnetic resonance spectroscopies. Our results show variation in the conformational behavior upon adding methyl substituents on N,N′-diphenylurea, and varying the environments surrounding the compounds. Our energetic analyses and conformational distributions in the gas phase show predominance of the cis-trans and trans-trans conformations for N,N′-diphenylurea, while cis-cis conformation is favored for N,N′-dimethyl-N,N′-diphenylurea. In solution, our results support the trans-trans conformer as the predominant conformer for N,N′-diphenylurea, whereas the cis-cis and cis-trans forms are favored in N,N′-dimethyl-N,N′- diphenylurea. N,N′-Dimethyl-N,N′-diphenylurea also exhibits a more dynamic conformational behavior in solution, with constant fluctuations between cis-cis and cis-trans conformations. Our detailed quantitative analyses are an important aspect in fine-tuning desired conformations and dynamic properties of this class of oligomers by providing a molecular basis for the behavior at the monomeric level.
机译：大分子的结构组织高度依赖于单体单元的构象倾向。我们的目标是系统地量化芳族寡聚脲折叠单元构象倾向的差异。具体来说，我们结合理论方法，红外光谱和核磁共振波谱研究了N，N'-二苯基脲和N，N'-二甲基-N，N'-二苯基脲的构象倾向。我们的结果表明，在N，N'-二苯基脲上添加甲基取代基并改变化合物周围的环境后，构象行为发生了变化。我们在气相中的能量分析和构象分布表明，N，N'-二苯基脲的顺式和反式构型占优势，而N，N'-二甲基-N，N'-则倾向于顺式-顺式构象。二苯脲。在溶液中，我们的结果支持反式-反式构象异构体为N，N'-二苯基脲的主要构象异构体，而顺式-顺式和顺式反式形式在N，N'-二甲基-N，N'-二苯基脲中更为有利。 N，N′-二甲基-N，N′-二苯基脲在溶液中还表现出更动态的构象行为，在顺-顺和顺-反构象之间恒定波动。我们详细的定量分析是在微调此类低聚物所需构象和动态特性方面的重要方面，它为单体行为提供了分子基础。

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