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Can Synthetic All-Metal Cluster Compound Support Multifold (n and a) Aromaticity and d-Orbital Aromaticity?

Chinese Journal of Chemistry 2019年第2期37卷 126-130,I0002页

作者： Xue-Rui You hua-jin zhai Nanocluster Laboratory Institute of Molecular ScienceShanxi UniversityTaiyuanShanxi 030006China

Summary of main observation and conclusion There are active debates on whether the concept of aromaticity should be exte nded bey ond carb on based organic systems. One argument against such extension is that the proposed new aromatic species are not bottleable. We present herein in-depth chemical bonding analyses of a synthetic, core-shell, intermetalloid [Pd3Sn8Bi6]^4-.cluster. The computational data unravel unprecedented five-fold (π and σ) aromaticity, in cludi ng d-orbital aromaticity. Delocalized electr on clouds in this all-metal system cover the Pd3 core, trigonal pyramid Sn4 caps, peripheral Bi6 ring, and roof-like Sn2Bi2 walls, each following the (4n+2) Huckel rule. The present finding is beyond imagination, providing a compelling example that all-metal aromaticity not only exists in bulk compounds, but also can be in multifold π/σ fashion.

关键词： Synthetic All-Metal Cluster Support Multifold

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机械剥离石墨片/聚3,4-乙烯二氧噻吩电极的制备及其超电容性能研究

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高分子学报 2022年第8期53卷 952-961页

作者：周海涵任梦瑶翟华金山西大学分子科学研究所能量转换与存储材料山西省重点实验室太原030006

石墨片(graphite sheet,GS)由于其低成本和高导电性的特征,在超级电容器中具有很好的商业应用前景.然而,GS的二维光滑表面会与电活性材料之间形成不理想的界面,从而限制了它们之间的电荷传输.这项工作提出了一种简单的机械剥离方法来对G... 详细信息

石墨片(graphite sheet,GS)由于其低成本和高导电性的特征,在超级电容器中具有很好的商业应用前景.然而,GS的二维光滑表面会与电活性材料之间形成不理想的界面,从而限制了它们之间的电荷传输.这项工作提出了一种简单的机械剥离方法来对GS进行处理,获得了具有独特分层微结构的机械剥离石墨片(mechanically exfoliated graphite sheet,MEGS)集流体.同时,详细研究了电聚合参数对作为电活性材料的聚3,4-乙烯二氧噻吩(PEDOT)超电容性能的影响.电化学测试表明,通过优化电聚合参数能使得PEDOT电极的电化学性能得到显著提高.更重要的是,与GS集流体相比,通过使用MEGS集流体,能使得所制备的PEDOT电极的电化学性能被进一步显著提升.这能归因于PEDOT膜与MEGS集流体之间所构建的三维界面.所制备的MEGS/PEDOT电极在0.5 mA·cm充放电电流密度下获得了96.2 mF·cm的面积电容,并具有高的倍率性能以及优异的循环稳定性(10000次循环后保持了初始电容的90.6%).这些特征使其在高性能超级电容器具有大的应用潜力.

关键词：电荷存储电化学电容器柔性器件电化学性能

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Bnq(q=n-40, n=36-40): Borospherene Family and Their Chemistry

Bnq(q=n-40, n=36-40): Borospherene Family and Their Chemistr...

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第七届全国物理无机化学学术会议

作者： Qiang Chen Wen-Juan Tian hua-jin zhai Si-Dian Li Institute of Molecular Science Shanxi University

The experimental observation of the cage-like DB(2014)and C/C B(2015)borospherenes(all-boron fullerenes)marks the onset of a new area of chemistry:the borospherene chemistry.[1,2]In the past two years,based upon exten...

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Boronyls as Terminal Ligands in Boron Oxide Clusters:Ethylene-like D2h B6O42-/- and Hexagonal Ring C2vB6O4

Boronyls as Terminal Ligands in Boron Oxide Clusters:Ethylen...

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中国化学会第十二届全国量子化学会议

作者： Wei Wang Qiang Chen Hui Bai hua jin zhai Si Dian Li Institute of Molecular Science Shanxi University

Analogous to CN,BO[1]has recently emerged as an interesting new concept（boronyl）in cluster science.[2]Herein we predict three new boron boronyl clusters,the perfectly planar B6O4-（D2h,2B3u）,B6O42-（D2h,1Ag）and B6O4（C2v,1A1）,which are established as the global-minimum at DFT and CCSD（T）levels.D2h B6O42-/-possess an ethylene-like structure which can be formulated as B2（BO）42-/-featuring a B=B double bond as the core with four boronyl groups attached terminally,closely resembling ethylene in structure and chemical bonding and obtainable from the latter via isovalent BO/H substitution.[3]Detailed canonical molecular orbital（CMO）analyses also reveal that both C2H4 and B6O42-/-possess one 2c-2eσ-bond and one localized 2c-2eπ-bond which are analogous in nature（Fig.1）.Neutral B6O4 features a hexgonal B4O2 ring with two terminal BO（η1-BO）and possesses three delocalized 6c-2eπ-bonds covering the hexagonal ring,which can be viewed as a boron anlogy of benzene（Fig.2）.Furthermore,we simulated the photoelectron spectroscopy of the B6O4- to facilitate its future experimental *** investigation provides new examples for the BO/H isolobal analogy,electron transmutation from B to C（in B2（BO）42-/-）,and enriches the chemistry of boron.

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Boronyl Chemistry: Terminal μ~1-BO,Bridging μ~2-BO,and Face-Capping μ~3-BO as New Ligands in Gas-Phase Clusters

Boronyl Chemistry: Terminal μ~1-BO,Bridging μ~2-BO,and Fac...

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中国化学会第十二届全国量子化学会议

作者： hua-jin zhai Qiang Chen Hui Bai Si-Dian Li Lai-Sheng Wang Institute of Molecular Science Shanxi University Department of Chemistry Brown University

Concerted experimental and theoretical investigations have confirmed that boronyl group （BO）,which is isovalent to CN and CO,is a monovalent σ radical with a robust BoO triple *** the basis of BO/Au/H isolobal analogy,we have successfully produced and characterized various gas-phase clusters with μn-BO groups （n=1,2,3）,including terminal m1-BO in linear B（BO）2-/0 and B2（BO）22-/-/0,triangular B（BO）3-/0,tetrahedral B（BO）4-,planar B3（BO）n- （n=1,2）,B4（BO）n- （n=1-3）,B10（BO）- and B12（BO）-,double-chain nanoribbon Bn（BO）2-/0 with p plus s double conjugation,and metal boronyl clusters Aun（BO）- and Aun（BO）（n = 1-3）1,bridging m2-BO in planar B2（BO）3- and B3（BO）3-,and face-capping m3-BO in octahedral B6（BO）7-2,***,the perfectly planar boronyl boroxine D3h B3O3（BO）3 with three m1-BO terminals appears to be a new member of the "inorganic benzene" family,while the newly reported B3On-/0/+ clusters （n = 2-4）3 possess novel 3c-2e ω-bonds and rhombic 4c-2e ο-*** to BO,BS group can also serve as effective terminal4 and bridging *** short,parallel to CN,the mn-BO and mn-BS （n=1,2,3） groups enrich the chemistry of boron and open the area of boronyl chemistry.

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Boronyl Chemistry: From Terminal μ~1-BO, to Bridging μ~2-BO, to Face-Capping μ~3-BO

Boronyl Chemistry: From Terminal μ~1-BO, to Bridging μ~2-B...

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中国化学会第29届学术年会

作者： hua-jin zhai Qiang Chen Hui Bai Si-Dian Li Lai-Sheng Wang Institute of Molecular Science Shanxi University Department of Chemistry Brown University

Joint experimental and theoretical studies have confirmed that the boronyl group（BO）is a monovalentσradical with a robust B=O triple bond,where BO/BO- are isovalent to CN/CN- and *** the basis of the BO/Au/H isolobal analogy,we have successfully produced and characterized a variety of gas-phase clusters with μn-BO groups（n=1,2,3）.These include terminal μ1-BO in linear B（BO）21/0 and B2（BO）22-/-/0,triangular B（BO）3-/0,tetrahedral B（BO）4-,planar B3（BO）n-（n=1,2）,B4（BO）n-（n=1-3）,B10（BO）- and B12（BO）-,double-cha in nanoribbon Bn（BO）2-/0 with π plus σ double conjugation,and metal boronyl clusters Aun（BO）- and Aun（BO）（n=1-3）1,bridging μ2-BO in planar B2（BO）3- and B3（BO）3 and face-capping 3-BO in octahedral B6（BO）7- ***,the perfectly planar boronyl boroxine D3h B3O3（BO）3 with three 1-BO terminals represents a new member of the"inorganic benzene"family,while the newly reported B3On-/0/+clusters（n=2-4）3 possess novel3c-2eω-bonds and rhombic 4c-2eο-*** to BO,the BS group can also serve as effective terminal4 and bridging *** short,parallel to CN,the μn-BO and μn-BS（n=1,2,3）groups enrich the chemistry of boron and open the area of boronyl chemistry.

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Ribbon Aromaticity in Double-Chain Planar Bn-2C2H20/-（n=6-20）

Ribbon Aromaticity in Double-Chain Planar Bn-2C2H20/-（n=6-2...

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中国化学会第十二届全国量子化学会议

作者： Su-Yan Zhang Hui Bai Qiang Chen hua-jin zhai Si-Dian Li Institute of Molecular Science Shanxi University

Combined experimental and theoretical investigations confirmed double-chain（DC）planar nanoribbon structures as the global minima for all Bn X20/-（X=H and BO,n=4-12）clusters.1-3 Such DC structures have been theoretically extended up to n=22 for Bn H22-dianions.4 As boron can be transmuted into carbon（B-is isovalent to C）,we performed an extensive density-functional theory and coupled-cluster CCSD（T）investigation on Bn-2C2H20/-clusters（n=6-20）in this *** adaptive natural density partitioning（Ad NDP）analyses reveals the nature of π plus σ double conjugation（π and σ orbitals alternate geometrically）in the DC nanoribbon Bn-2C2H2（n up to 20）model clusters which exhibit a 4n pattern in electron affinities,ionization potentials,and second-order differences in total *** total number of delocalized π and σ electrons for ribbon aromaticity collectively conforms to the（4n+2）Hückel aromatic *** photoelectron spectroscopy of the monoanions are also simulated to facilitate their future experimental *** results obtained in this work provide further support for electron transmutation from boron to carbon and present the possibility of neutral DC planar Bn-2C2H2clusters.

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Lithium-Decorated Borospherene B40 as High-Capacity Hydrogen Storage Media

Lithium-Decorated Borospherene B40 as High-Capacity Hydrogen...

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中国化学会第30届学术年会-第四十分会：纳米体系理论与...

作者： Hui Bai Bing Bai Lin Zhang Wei huang hua-jin zhai Si-Dian Li Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of Technology Institute of Molecular Science Shanxi University

The recent discovery of borospherene B marks the onset of a new kind of boron-based nanostructures akin to the C buckyball, offering opportunities to explore materials applications of nanoboron. Here we report on the feasibility of Li-decorated B for hydrogen storage using the DFT calculations. Our computational results show that Li atoms are strongly attached to the top of hexagonal and heptagonal holes of B. The bonding features charge transfer from Li to B. The Lin&B complexes bound up to three H molecules per Li site with an adsorption energy(AE) of 0.11-0.25 e V/H, ideal for reversible hydrogen storage and release. The eight triangular B corners are shown as well to be good sites for Li-decoration and H adsorption. In a desirable case of Li14&B-42H, a total of 42 H molecules are adsorbed with an average AE of 0.12-0.32 e V/H and a maximum gravimetric density of 13.8 wt% is achieved.

关键词： Li-Decorated Borospherene Density Functional Theory Charge Transfer Hydrogen Storage

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Seashell-like B27 and B27-: The smallest borospherenes

Seashell-like B27 and B27-: The smallest borospherenes

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第七届全国物理无机化学学术会议

作者： Qiang Chen Wen-Juan Tian Hai-Ru Li Hai-Gang Lu hua-jin zhai Si-Dian Li Institute of Molecular Science Shanxi University

The observation of the cage-like DB[1]has aroused great interests in borospherenes(all-boron fullerenes).A borospherene family B(q=n-40,n=38-42)composed of twelve interwoven double chains with aσ+πdouble delocalizat...

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Cage-Like B40+: A Perfect Borospherene Monocation

Cage-Like B40+: A Perfect Borospherene Monocation

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第七届全国物理无机化学学术会议

作者： Hai-Ru Li Qiang Chen Xin-Xin Tian Hai-Gang Lu hua-jin zhai Si-Dian Li Institute of Molecular Science Shanxi University

Recent discovery of the perfect cage-like DB and DB(all-boron fullerenes)has lead to the emergence of a borospherene family[1].However,the geometrical and electronic structures of their cationic counterpart B previous...

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