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相关概念视频

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.9K
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...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.7K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.2K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.2K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.6K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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Valence Bond Theory02:42

Valence Bond Theory

8.8K
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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相关实验视频

Updated: Jul 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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接近密度函数理论的合集群精度,使用基于通用连接的等级结构.

Krishnan Raghavachari1, Sarah Maier1, Eric M Collins1

  • 1Department of Chemistry, Indiana University, Bloomington, Indiana 47405, United States.

Journal of chemical theory and computation
|June 20, 2023
PubMed
概括

基于连接的层次结构 (CBH) 实现了与DFT成本相结合的集群准确性. 这种方法纠正了小分子碎片中的系统错误,为各种化学应用提供了准确的预测.

科学领域:

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

背景情况:

  • 波普尔 (Pople) 的同位体键分离方案是计算分子能量的基本方法.
  • 精确的计算化学通常需要昂贵的高层计算方法.
  • 密度函数理论 (DFT) 方法可能会因为近似而出现系统错误.

研究的目的:

  • 审查基于连接的层次结构 (CBH) 方法,以实现化学准确性.
  • 为了证明CBH对广泛的有机和生物分子系统的适用性.
  • 展示CBH能够提供准确的结果,无论使用的DFT函数如何.

主要方法:

  • 用分子结构和连接性来概括波普尔的异体系方案.
  • 作为一系列阶梯的配方,在分子碎片上增加错误取消.
  • CBH应用于各种化学问题,包括反应能,键能,氧化还原潜力和pKa.

主要成果:

  • 通过使用DFT.在各种应用中实现了近化学精度 (1-2kcal/mol).
  • CBH有效地纠正小分子碎片中的系统错误.
  • 该方法以DFT的计算成本提供了合集群的准确性.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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相关实验视频

Last Updated: Jul 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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结论:

  • CBH提供了一个具有成本效益的途径,以实现高度准确的计算化学预测.
  • 系统地纠正局部碎片中的错误是CBH成功的关键.
  • CBH是一种适用于复杂有机和生物分子系统的多功能工具.