用旋转光谱和计算方法阐明取代金刚烷酯和取代金刚烷醚的结构。

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-05-12 DOI:10.1002/cphc.202500035

Nataša Burić, Donatella Loru, Jasna Alić, Marina Šekutor, Melanie Schnell, Pablo Pinacho

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引用次数: 0

摘要

金刚烷衍生物在具有独特性能的新材料设计中具有广阔的应用前景。在这项研究中，我们利用宽带旋转光谱研究了一系列取代基尺寸越来越大的金刚烷酯和醚的分子结构。我们用不同的方法确定了其中三种化合物的实验结构，并将它们与理论键距和键角进行了比较。我们还可以评估氧官能团的变化以及第二烷基取代基尺寸的增加对所采用的气相结构的影响。这项研究推进了先前类似系统的工作，以揭示更多的金刚烷基与氧原子共价组合的分子特征。

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Elucidating the structures of substituted adamantyl esters and ethers using rotational spectroscopy and computations.

Adamantane derivatives are promising candidates in the design of new materials with unique properties. In this study, we investigated the molecular structure of a series of adamantyl esters and ethers with an increasing substituent size using broadband rotational spectroscopy. We determined the experimental structure for three of the compounds using different methods to compare them with theoretical bond distances and angles. We could also assess the influence on oxygen functional group variation as well as the increasing size of the second alkyl substituent on the adopted gas-phase structure. This study advances previous work on similar systems to shine more light on molecular features of adamantyl covalent assemblies with oxygen atoms.

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.