aromaticity相关论文
Spin accommodation and reactivity of nickel clusters with oxygen:Aromatic and magnetic metalloxocube
Due to challenges in preparing pure metal clusters and in controlling reactions,the oxides produced by metal clusters re......
Theoretical Study on the Interconversion of Silabenzenes and Their Non-aromatic Isomers via the [1,3
...
Aromaticity is a fundamental concept with ever-increasing diversities in chemistry.According to Hückels and Bairds rule......
Why nanoscale tank treads move? Structures,bonding,and molecular dynamics of a doped boron cluster B
Planar boron clusters form dynamic rotors [1,2],either as molecular Wankel motors or subnanoscale tank treads,the latter......
We report a quantum chemical study on the structural and bonding properties of a series of boron-carbon mixed clusters w......
Pophyrins and porphyrinoids exhibit diverse structures and interesting properties applicable in various areas like fluor......
Carbon nanohoop,a class of constrained molecular architecture consisting of linked arene units,has attracted considerabl......
The use of organic molecules as electrode materials for lithium ion batteries not only improves the capacity,but als......
Molecular aromaticity and the loss of conjugation in the polycyclic aromatic hydrocarbons (PAHs) are investigated us......
Planar D2h B26H8, D2h B26H82+, and C2h B26H6 Building Blocks for Stable Boron Sheets with Twin-Hexag
In the most stable monolayer boron sheets predicted so far,there exist two kinds of hexagonal holes,i.e.,the isolate......
Different DFT calculations yield one Ih icosahedron geometry as the most stable isomer for Ta12 2+ cation.The high stabi......
把类比基于 isolobal， metallafuran 的定义被描述，它的合成化学简短被总结。在呋喃的结构， CH 之一什么时候组织，被 isolobal 金属碎......
Based on isolobal analogy,the definition of metallafuran was described and its synthetic chemistry was briefly summarize......
[As3M(As3Pb3)]3-(M =Nb,Ta):Ternary Heterometallic Clusters with Early Transition Metal Atoms and Aro
Main observation and conclusionrnTwo ternary clusters,[As3Nb(As3Pb3)]3-1 and [As3Ta(As3Pb3)]3-2,were directly extracted ......
Understanding the Electronic Structure and Stability of BnXn0/2-(n=4,6;X =H,F,Cl,Br,I,At,Ts) Cluster
Main observation and conclusionrnBorane clusters and their derivatives have attracted extensive attention in inorganic c......
The geometry and the potential curve of thermal decomposition for 2, 2 dimethyl-5, 5-azotetraol (2-DMAT) are calculated ......
Theoretical Study on Tetrazole and its Derivatives (5) Ab Initio Study on Nitro Derivatives of Tetra
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石墨炔作为一种新的稳定的碳同素异形体,由于其独特的结构和性能,预计可广泛地应用于纳米材料及器件中.在本文中,我们采用B3LYP/6-......
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该文从挂篮荷载计算、施工流程、支座及临时固结施工、挂篮安装及试验、合拢段施工、模板制作安装、钢筋安装、混凝土的浇筑及养生......
The geometry and the potential curve of thermal decomposition for 1, 1 dimethyl-5, 5-azotetraol (1-DMAT) are calculated ......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
A density functional theoretical studies on the structures and aromaticities of (CH)n(BCO)6-n (n=0-6
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Synthesis and Characterization of Osmium Polycyclic Aromatic Complexes via Nucleophilic Reactions of
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Metallabenzenes are metallacyclohexatriene complexes that are derived by replacement of one of the CH groups in benzene ......
将芳香性概念扩展到全金属团簇Be2-3，运用密度泛函理论（B3LYP ，B3PW91），从头算方法（M P2），对全金属团簇Be2-3，NaBe-3和 Na2 Be3的稳定结构、......
The equilibrium geometries, energies, harmonic vibrational frequencies, and nuc- leus independent chemical shifts (NICS)......
摘要本文在半经验SCF—MO计算等方法的基础上,对多环烃的芳香性进行了探究,并得出,在多环体系中,总π电子数趋向于形成小的(4n+2)......
密度泛函理论研究表明C_2BH_3采取三员环状基态结构（C2v,^1A^1）,双电子占据的高域π分子轨道以及三角形几何中心处计算的较大的核独......
石油地质学中，寻找油窗范围内较为有效的成熟度指标一直是油气地球化学家致力研究的科学问题之一。随着固体核磁共振技术在干酪根地......
应用量子化学计算理论中的密度泛函方法，在B3LYP／6—311＋＋G（d，p）水平上，从几何结构、稳定化能、磁化率增量、核独立化学位移和核磁共振化学......
Five humic fractions were obtained from a uniformly ^15N-labelled soil by extraction with 0.1 mol L^-1 Na4P2O7,0.1mol L^......
In the present paper,the composition of humus and the charateristics of humic acid from seven paddy soils were compared ......
采用杂化密度泛函（DFT）方法优化了过渡金属纯团簇Nbn,Con（n≤4）和二元铌钴团簇NbxCoy（x＋y≤8）的结构,并计算了较稳定结构的NICS（核独立化学......
从不同角度与层面上讨论了物质芳香性的概念及其最新研究成果....
采用红外光谱和元素分析,初步研究了纯培养条件下水华鱼腥藻（一种常见蓝细菌）不同生长期的菌体和胞外代谢物以及作为唯一基质形成的......
文章提出平面和球面芳香性体系的平面圆环和球形势阱模型,导出芳香性和反芳香性体系的π电子数规则,并半定量解释了苯分子的电子跃......
以叶绿素-α重要衍生物脱镁叶绿酸-α甲酯1为研究对象，与溴化氢反应生成亲电加成产物卟吩2，然后在碱性条件下与四氧化锇作用，其7—8位......
用Gaussian 03程序，采用密度泛函理论方法，对桥环三元环苯的结构和芳香性进行研究，优化得到了其稳定平衡构型，讨论了结构，通过核独立化......
用HMO理论解释了环丁二烯分子不能稳定存在的原因，继而讨论了判断单环多烯烃是否具有芳香性的休克尔4n+2判据。......
简述了一些学者在芳香性判别方面所做的工作。详细介绍了用键级判别芳香性的方法,用 HMO 法计算了一些直链多烯共轭体系始末原子键......
