两种有前途的镊子的计算研究

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL Theoretical Chemistry Accounts Pub Date : 2023-10-01 DOI:10.1007/s00214-023-03038-0
Mohammad Sayaheen, Nicolás Otero, Angeles Peña-Gallego
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引用次数: 0

摘要

摘要采用离散傅里叶变换研究了以二苯并[A,e]-环己四烯(DBCOT)为基元的两种非平面π共轭体系的性质。由于其预期的非线性光学效应,这些系统作为具有潜在用途的分子被提出作为镊子和光电子应用。对c36n2h18o4和c26h18结构进行了结构优化、TD-DFT计算、分子轨道和拓扑分析。c36n2h18o4和c26h18分别由一个和两个1,3,5,7-环四烯环组成,有和没有Na阳离子。这个碱阳离子被用作模型来研究这些分子作为镊子的潜力。结果表明,这两种分子在基态的最小值为v形结构。这种角度结构可以非常有效地捕获Na阳离子,特别是在其中一种情况下。此外,本分析开辟了新的研究,探索这些系统作为其他阳离子、阴离子或芳香族分子的镊子,可能表现出π堆积。对参与主要电子跃迁的分子轨道的分析使我们能够提出这些系统将具有有趣的光学性质。
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A computational study of two promising tweezers
Abstract A DFT study was carried out to explore the properties of two nonplanar π-conjugated systems that share dibenzo[a,e]-cyclooctatetraene (DBCOT) as a fundamental element. These systems were presented as molecules with potential use as tweezers and in optoelectronic applications due to their expected nonlinear optical effects. Structure optimizations, TD-DFT calculations, molecular orbitals and topological analysis were performed for C 36 N 2 H 18 O 4 and C 26 H 18 structures, formed by one and two 1,3,5,7- cyclooctatetraene rings, respectively, with and without the Na cation. This alkali cation was used as a model to investigate the potential of these molecules as tweezers. The results show a V-shaped structure as a minimum in the ground state for both molecules. This angular structure can trap the Na cation very effectively, especially for one of the cases. In addition, the present analysis opens new studies to explore the use of these systems as tweezers of other cations, anions or aromatic molecules that may exhibit π-stacking. The analysis of the molecular orbitals involved in the main electronic transitions allows us to propose that these systems will have interesting optical properties.
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来源期刊
Theoretical Chemistry Accounts
Theoretical Chemistry Accounts 化学-物理化学
CiteScore
3.40
自引率
0.00%
发文量
74
审稿时长
3.8 months
期刊介绍: TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.
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