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首页> 外文期刊>Journal of molecular graphics & modelling >Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation
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Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation

机译：分子结用九个交叉点：密度函数理论计算的结构和电子性质

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The electronic structure of a molecule with nine-crossing composite knots 94 link denoted by the Alexander-Briggs notation (complex-1) are studied by means of theoretical methods (OFT). The most interesting feature of this kind of molecules is their capability to capture anion spices inside the cage. Stability and chemical reactivity were evaluated taking advantage of the criteria chemical hardness and chemical potential. The simulation of the infrared spectra is also included and shows the characteristic signal of the molecule in a range 1000-1600 cm(-1). The frontier molecular orbitals were also analyzed. Whereas the capability to capture chlorine ion into the cavity of the complex-1 is explored by means the analysis of bond energy. Also, the electron density distribution of the chlorine complex was studied by means the quantum theory of atoms in molecules (QTAIM) formalism in order to stablish its bonding properties as well as the electron transfer between chlorine ion and complex-1 which was approached by the natural bonding orbital (NBO) and Hirshfeld charge. Ours results revels semiconductor behaviors for both compounds. (C) 2019 Elsevier Inc. All rights reserved.
机译：通过理论方法（OFT）研究了由亚塞勒 - Briggs符号（复合-1）​​表示的九个交叉复合结94连杆的电子结构。这种分子最有趣的特征是它们在笼内捕获阴离子香料的能力。利用标准化学硬度和化学潜力，评估稳定性和化学反应性。还包括红外光谱的模拟，并显示分子的特征信号，其范围为1000-1600cm（-1）。还分析了前沿分子轨道。据探讨了将氯离子捕获到复合物1的腔中的能力，通过分析粘合能量的分析。此外，通过分子（qtaim）形式的原子的量子理论来研究氯复合物的电子密度分布，以使其粘合性能以及由此接近的氯离子和复合物1之间的电子转移自然粘合轨道（NBO）和HIRSHFELD费用。我们的结果揭示了两种化合物的半导体行为。 （c）2019 Elsevier Inc.保留所有权利。

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