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相关概念视频

Properties of Transition Metals02:58

Properties of Transition Metals

25.8K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
25.8K
Periodic Classification of the Elements04:00

Periodic Classification of the Elements

45.4K
The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
45.4K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.4K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.4K
Valence Bond Theory02:42

Valence Bond Theory

8.5K
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...
8.5K
Colors and Magnetism03:02

Colors and Magnetism

11.7K
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
11.7K
Extraction: Advanced Methods00:56

Extraction: Advanced Methods

446
Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
446

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相关实验视频

Updated: Jun 28, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

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深度思维21的功能性并没有推断到过渡金属化学.

Heng Zhao1, Tim Gould2, Stefan Vuckovic1

  • 1Department of Chemistry, University of Fribourg, Fribourg, Switzerland. stefan.vuckovic@unifr.ch.

Physical chemistry chemical physics : PCCP
|April 10, 2024
PubMed
概括

像DM21这样的机器学习功能表现有希望,但难以推断到过渡金属化学. 建议制定策略,以提高它们对这些复杂分子的性能.

科学领域:

  • 计算化学是一种计算化学.
  • 量子化学是一种量子化学.
  • 材料科学是一种材料科学.

背景情况:

  • 密度函数近似 (DFAs) 对于预测分子性质至关重要.
  • 机器学习函数 (MLF) 提供了与传统DFA相比的潜在改进.
  • 将MLF推断到新的化学系统,如过渡金属化学,仍然是一个挑战.

研究的目的:

  • 评估深度思维21 (DM21) 机器学习的功能性到过渡金属化学 (TMC) 的推断能力.
  • 将DM21的性能与TMC的标准功能 (B3LYP) 进行比较.
  • 确定TMC中的MLF的局限性,并提出解决方案.

主要方法:

  • 使用已建立的基准来评估TMC的DM21准确性.
  • 在TMC分子上分析DM21的自一致场 (SCF) 趋同.
  • 在主组和TMC化学空间之间比较特征表示.

主要成果:

  • 对于TMC,DM21的准确性与B3LYP相当或高于B3LYP.
  • DM21始终遇到SCF与TMC分子的融合问题.
  • 分析显示,主要组和TMC之间的DM21特征存在差异.

更多相关视频

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
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Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

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Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions
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Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions

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相关实验视频

Last Updated: Jun 28, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

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Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
07:14

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Published on: May 12, 2023

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Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions
11:50

Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions

Published on: June 13, 2015

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结论:

  • 虽然DM21在TMC准确性方面表现良好,但其融合问题限制了实际应用.
  • 了解特征差异是改善MLF推断的关键.
  • 需要进一步开发,以提高MLF的稳定性,用于过渡金属化学.