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EDTA: Chemistry and Properties01:22

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Polydentate ligands are most widely used in complexometric titrations because they form more stable complexes with the metal ions than mono- or bidentate ligands due to the chelate effect. Examples of polydentate ligands are ethylenediaminetetraacetic acid (EDTA), crown ethers, and cryptands. The most important feature of optimal polydentate ligands is the ability to form 1:1 complexes in a single-step process. Amino carboxylic acid derivatives are frequently used as complexing agents. EDTA is...
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Complexation Equilibria: The Chelate Effect01:19

Complexation Equilibria: The Chelate Effect

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In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
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在AeN- (Ae=Ca, Sr, Ba) 中的多重结合

Li-Juan Cui1, Yu-Qian Liu1, Meng-Hui Wang1

  • 1Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023, China.

Chemistry (Weinheim an der Bergstrasse, Germany)
|April 15, 2024
PubMed
概括

量子化学计算揭示了土金属化离子 (AeN−) 的不同基本状态. 化 (CaN−) 和化 (SrN−) 呈现三重基态,而化 (BaN−) 呈现单重基态.

关键词:
源的结合关系 (dative bonding) 是一种关键的结合关系.在EDA-NOCV计算过程中.性土离子是性土离子.债券化分析 债券化分析

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科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 理论化学 理论化学

背景情况:

  • 二原子土金属化物离子 (AeN−) 由于其独特的电子结构而引起人们的兴趣.
  • 了解它们的结合和稳定性对于预测它们的化学行为至关重要.

研究的目的:

  • 用先进的量子化学方法研究CaN−,Srn−和BaN−的电子基态和结合特性.
  • 为了比较从不同的理论方法获得的结果,包括ab initio和密度函数理论.

主要方法:

  • 高层次的初始计算:MRCI+Q(8,9)/def2-QZVPPD和CCSD(T) /def2-QZVPPD.
  • 密度函数理论 (DFT) 的计算:BP86-D3 (BJ) / def2-QZVPPD.
  • 使用CM5,Voronoi,Hirshfeld和自然键轨道 (NBO) 方法分析电荷分布.
  • 用化学价值的自然轨道进行能量分解分析 (EDA-NOCV).

主要成果:

  • CaN− 和 SrN− 具有三重 (3Π) 基态,具有相似的键解离能 (De ≈ 57 kcal/mol).
  • BaN−表现出单元 (1Σ+) 基态,仅比其三元 (3Σ−) 状态稳定略多 (1.1 kcal/mol),具有更高的De (68.4 kcal/mol).
  • 电荷捐赠分析在方法之间有显著差异;EDA-NOCV表明共价键涉及更重的土原子的 (n) s和 (n-1) d轨道.

结论:

  • AeN-离子的电子基态对土金属的特征敏感,从三元转变为单元,从Sr转变为Ba.
  • 债券长度和订单与债券解离能量没有直接的相关性.
  • 这些较重的AeN−物种的结合涉及到由s和d轨道所贡献的显著的共价性特征.