DFT study of 'all-metal' aromatic compounds

Constantinos A. Tsipis

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DFT study of 'all-metal' aromatic compounds

机译：DFT研究“全金属”芳族化合物

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An overview of recent quantum chemical studies on all-metal aromatic compounds is presented. Novel classes of inorganic molecules containing bonds that are characterized by a common ring-shaped electron density are reviewed. The mechanistic insight gained for the aromatic character of all-metal aromatic molecules is discussed and the predictive nature of the electronic structure calculation methods particularly those based on density functional theory (DFT) is highlighted. The indicators of aromaticity (aromaticity criteria) - structural, magnetic, energetic and reactivity-based measures - many of which are accessible through quantum chemical calculations are also outlined herein.

机译：概述了最近对全金属芳族化合物的量子化学研究。审查了新颖的一类无机分子，它们包含以共同的环状电子密度为特征的键。讨论了获得的有关全金属芳族分子芳族特征的机理见解，并重点介绍了电子结构计算方法的预测性质，特别是基于密度泛函理论（DFT）的那些。本文还概述了芳香性的指标（芳香性标准）-结构，磁性，高能和基于反应性的措施-其中许多可通过量子化学计算获得。

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来源
《Coordination chemistry reviews》 |2005年第24期|p.2740-2762|共23页
作者
Constantinos A. Tsipis;
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作者单位

Laboratory of Applied Quantum Chemistry, Department of General and Inorganic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 541 24 Thessaloniki, Greece;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类无机化学;
关键词
all-metal aromatic compounds; aromaticity; DFT; aromatic metal clusters; aromatic criteria;

机译：全金属芳烃化合物;芳度;DFT;芳族金属簇;芳族标准;

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2. Theoretical study on all-metal aromatic complexes: all-metal aromatic hydrogen bond [J] . Hu XB, Li HR, Liang WC, Chemical Physics Letters . 2005,第4a6期

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3. Can Synthetic All-Metal Cluster Compound Support Multifold (π and σ) Aromaticity and d-Orbital Aromaticity? [J] . Xue-Rui You, Hua-Jin Zhai 中国化学（英文版） . 2019,第002期

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机译：碳酰肼作为一种固体还原剂，用于气相色谱法（测定偶氮，硝基和磺酸盐化合物）。第一部分：偶氮化合物通过碳酰肼还原反应的气相色谱法和所得化合物的气相色谱法。第二部分：用碳酰肼还原法和气相色谱法分析芳香族硝基化合物和芳香族硫酸酯。
6. Conjugated Oligo-Aromatic Compounds Bearing a 345-Trimethoxy Moiety: Investigation of Their Antioxidant Activity Correlated with a DFT Study [O] . Huda. S. Kareem, Nurdiana Nordin, Thorsten Heidelberg, 2016

机译：带有345-三甲氧基部分的共轭低聚芳香化合物：其抗氧化活性的研究与DFT研究相关
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DFT study of 'all-metal' aromatic compounds

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