当前位置：
X-MOL 学术
›
J. Phys. Chem. A
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-09-01 , DOI: 10.1021/acs.jpca.1c06264 S Ruth Julie Kavitha 1 , Jessie Abraham 2 , Micheal Arockiaraj 1 , Joseph Jency 1 , Krishnan Balasubramanian 3
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-09-01 , DOI: 10.1021/acs.jpca.1c06264 S Ruth Julie Kavitha 1 , Jessie Abraham 2 , Micheal Arockiaraj 1 , Joseph Jency 1 , Krishnan Balasubramanian 3
Affiliation
|
Tessellations of kekulenes and cycloarenes are of considerable interest as nanomolecular belts in trapping and transportation of heavy metal ions and chloride ions, as they possess optimal electronic features and pore sizes. A class of cycloarenes called kekulenes have been the focus of several experimental and theoretical studies from the stand point of aromaticity, superaromaticity, chirality, and novel electrical and magnetic properties. In the present study, we investigate the entropies and topological characterization of different tessellations of kekulenes through topological computations of superaromatic structures with pores. We introduce the self-powered vertex degree-based topological indices and then derive the graph entropy measures for three different tessellations (zigzag, armchair, and rectangular) via various molecular descriptors that we derive here. Several applications to computing the molecular properties are pointed out. We demonstrate the existence of isentropic and yet nonisomorphic tessellations of kekulenes for the first time. The two tessellations are predicted to be quite close in energy with comparable energy gaps. Graph theory-based PPP methods with parameters derived from higher levels of theory are proposed to be promising tools for the predictions of relative stabilities of kekulene tessellations. We show that the developed techniques can be applied in the general context of artificial intelligence for the machine generation of nuclear magnetic resonance and electron spin resonance spectroscopic patterns as well as in robust computations of thermochemistry of a large combinatorial libraries of tessellations of kekulenes through the generation of bond-equivalence classes.
中文翻译：
Kekulene 结构镶嵌的拓扑特征和图熵：等熵结构的存在及其在热化学、核磁共振和电子自旋共振中的应用
kekulenes 和环芳烃的镶嵌作为纳米分子带在捕获和运输重金属离子和氯离子方面具有相当大的兴趣，因为它们具有最佳的电子特征和孔径。从芳香性、超芳香性、手性以及新的电学和磁学性质的角度来看，一类称为凯库仑烯的环芳烃一直是多项实验和理论研究的焦点。在本研究中，我们通过对带孔的超芳香结构的拓扑计算来研究 kekulenes 的不同镶嵌的熵和拓扑特征。我们引入了基于自供电顶点度的拓扑指数，然后通过我们在这里推导出的各种分子描述符。指出了计算分子特性的几种应用。我们首次证明了 kekulenes 的等熵和非同构镶嵌的存在。预计这两个曲面细分在能量上非常接近，具有可比的能隙。提出了基于图论的 PPP 方法，其参数来自更高层次的理论，是预测 Kekulene 镶嵌的相对稳定性的有前途的工具。
更新日期：2021-09-16
中文翻译：
Kekulene 结构镶嵌的拓扑特征和图熵：等熵结构的存在及其在热化学、核磁共振和电子自旋共振中的应用
kekulenes 和环芳烃的镶嵌作为纳米分子带在捕获和运输重金属离子和氯离子方面具有相当大的兴趣，因为它们具有最佳的电子特征和孔径。从芳香性、超芳香性、手性以及新的电学和磁学性质的角度来看，一类称为凯库仑烯的环芳烃一直是多项实验和理论研究的焦点。在本研究中，我们通过对带孔的超芳香结构的拓扑计算来研究 kekulenes 的不同镶嵌的熵和拓扑特征。我们引入了基于自供电顶点度的拓扑指数，然后通过我们在这里推导出的各种分子描述符。指出了计算分子特性的几种应用。我们首次证明了 kekulenes 的等熵和非同构镶嵌的存在。预计这两个曲面细分在能量上非常接近，具有可比的能隙。提出了基于图论的 PPP 方法，其参数来自更高层次的理论，是预测 Kekulene 镶嵌的相对稳定性的有前途的工具。
京公网安备 11010802027423号