寻找具有平面六坐标碳的系统

IF 1.7 Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Atoms Pub Date : 2023-03-13 DOI:10.3390/atoms11030056

Diego Inostroza, Luis Leyva-Parra, O. Yáñez, José Solar-Encinas, Alejandro Vásquez‐Espinal, M. Valenzuela, W. Tiznado

{"title":"寻找具有平面六坐标碳的系统","authors":"Diego Inostroza, Luis Leyva-Parra, O. Yáñez, José Solar-Encinas, Alejandro Vásquez‐Espinal, M. Valenzuela, W. Tiznado","doi":"10.3390/atoms11030056","DOIUrl":null,"url":null,"abstract":"Here, we present evidence that the D2h M2C50/2+ (M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the potential energy surface (AUTOMATON program) and the Interacting Quantum Atoms (IQA) methodology, which support the observed bonding interactions. It is worth noting, however, that these structures are not the global minimum. Nonetheless, incorporating two cyclopentadienyl anion ligands (Cp) into the CaC52+ system has enhanced the relative stability of the phC isomer. Moreover, cycloparaphenylene ([8]CPP) provides system protection and kinetic stability. These results indicate that using appropriate ligands presents a promising approach for expanding the chemistry of phC species.","PeriodicalId":8629,"journal":{"name":"Atoms","volume":"1 1","pages":""},"PeriodicalIF":1.7000,"publicationDate":"2023-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Searching for Systems with Planar Hexacoordinate Carbons\",\"authors\":\"Diego Inostroza, Luis Leyva-Parra, O. Yáñez, José Solar-Encinas, Alejandro Vásquez‐Espinal, M. Valenzuela, W. Tiznado\",\"doi\":\"10.3390/atoms11030056\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Here, we present evidence that the D2h M2C50/2+ (M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the potential energy surface (AUTOMATON program) and the Interacting Quantum Atoms (IQA) methodology, which support the observed bonding interactions. It is worth noting, however, that these structures are not the global minimum. Nonetheless, incorporating two cyclopentadienyl anion ligands (Cp) into the CaC52+ system has enhanced the relative stability of the phC isomer. Moreover, cycloparaphenylene ([8]CPP) provides system protection and kinetic stability. These results indicate that using appropriate ligands presents a promising approach for expanding the chemistry of phC species.\",\"PeriodicalId\":8629,\"journal\":{\"name\":\"Atoms\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2023-03-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Atoms\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3390/atoms11030056\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Atoms","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/atoms11030056","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}

引用次数: 1

摘要

在这里，我们提出了证据，证明D2h M2C50/2+（M=Li-K、Be-Ca、Al-In和Zn）物种包括表现出四种共价和两种静电相互作用的平面六配位碳（phC）结构。这些发现是通过使用进化方法探索势能面（AUTOMATON程序）和相互作用量子原子（IQA）方法实现的，这些方法支持观察到的键相互作用。然而，值得注意的是，这些结构并不是全球最低限度的。尽管如此，将两个环戊二烯基阴离子配体（Cp）掺入CaC52+体系中增强了phC异构体的相对稳定性。此外，环对苯撑（[8]CPP）提供系统保护和动力学稳定性。这些结果表明，使用合适的配体为扩大phC物种的化学性质提供了一种很有前途的方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Searching for Systems with Planar Hexacoordinate Carbons

Here, we present evidence that the D2h M2C50/2+ (M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the potential energy surface (AUTOMATON program) and the Interacting Quantum Atoms (IQA) methodology, which support the observed bonding interactions. It is worth noting, however, that these structures are not the global minimum. Nonetheless, incorporating two cyclopentadienyl anion ligands (Cp) into the CaC52+ system has enhanced the relative stability of the phC isomer. Moreover, cycloparaphenylene ([8]CPP) provides system protection and kinetic stability. These results indicate that using appropriate ligands presents a promising approach for expanding the chemistry of phC species.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Atoms Physics and Astronomy-Nuclear and High Energy Physics

CiteScore

2.70

自引率

22.20%

发文量

128

审稿时长

8 weeks

期刊介绍： Atoms (ISSN 2218-2004) is an international and cross-disciplinary scholarly journal of scientific studies related to all aspects of the atom. It publishes reviews, regular research papers, and communications; there is no restriction on the length of the papers. Our aim is to encourage scientists to publish their experimental and theoretical research in as much detail as possible. Full experimental and/or methodical details must be provided for research articles. There are, in addition, unique features of this journal: -manuscripts regarding research proposals and research ideas will be particularly welcomed. -computed data, program listings, and files regarding the full details of the experimental procedure, if unable to be published in a normal way, can be deposited as supplementary material. Scopes: -experimental and theoretical atomic, molecular, and nuclear physics, chemical physics -the study of atoms, molecules, nuclei and their interactions and constituents (protons, neutrons, and electrons) -quantum theory, applications and foundations -microparticles, clusters -exotic systems (muons, quarks, anti-matter) -atomic, molecular, and nuclear spectroscopy and collisions -nuclear energy (fusion and fission), radioactive decay -nuclear magnetic resonance (NMR) and electron spin resonance (ESR), hyperfine interactions -orbitals, valence and bonding behavior -atomic and molecular properties (energy levels, radiative properties, magnetic moments, collisional data) and photon interactions