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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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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Thermodynamic Potentials01:26

Thermodynamic Potentials

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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Theory of Metallic Conduction01:17

Theory of Metallic Conduction

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The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
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Gauss's Law01:07

Gauss's Law

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If a closed surface does not have any charge inside where an electric field line can terminate, then the electric field line entering the surface at one point must necessarily exit at some other point of the surface. Therefore, if a closed surface does not have any charges inside the enclosed volume, then the electric flux through the surface is zero. What happens to the electric flux if there are some charges inside the enclosed volume? Gauss's law gives a quantitative answer to this question.
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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,...
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Maxwell's Thermodynamic Relations01:23

Maxwell's Thermodynamic Relations

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Maxwell's thermodynamic relations are very useful in solving problems in thermodynamics. Each of Maxwell's relations relates a partial differential between quantities that can be hard to measure experimentally to a partial differential between quantities that can be easily measured. These relations are a set of equations derivable from the symmetry of the second derivatives and the thermodynamic potentials.
All thermodynamic potentials are exact differentials. Therefore, their second-order...
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在概念密度函数理论中的温度和外部场.

Marco Franco-Pérez1, Farnaz Heidar-Zadeh2, Paul W Ayers3

  • 1Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma, de México, Cd Universitaria Ciudad de México Mexico.

Chemical science
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概括
此摘要是机器生成的。

概念 DFT (CDFT) 现在包含温度和外部场,增强化学反应性描述器. 这个扩展解决了N-区分性问题,并引入了新的热力学反应性概念,用于更好的分子合成和分析.

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科学领域:

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

背景情况:

  • 概念密度函数理论 (CDFT) 传统上依赖于依赖电子数 (N) 和外部电位 (v) 的能量函数.
  • CDFT的优势在于它能够适应并纳入额外的状态变量.
  • 最近的进展需要扩展CDFT以解决复杂的化学系统和反应.

研究的目的:

  • 将温度和外部场 (电,磁,机械,压力) 纳入CDFT中的基本变量.
  • 开发新的,良好的化学反应性描述器,包括热力学概念和全球描述器的本地类型.
  • 探索这些新变量对化学选择性和特性的影响.

主要方法:

  • 利用大法典乐团引入有限温度,减轻了N-区别性问题.
  • 将能量函数扩展到包括外部场 (X),定义类似于经典热力学的响应函数.
  • 在各种外部场和机械力下分析了电负性和硬度的行为.

主要成果:

  • 有限温度引入了新的热力学反应性描述器,如热容量,并有助于定义局部硬度.
  • 外界场,像电场一样,诱导反应通道的选择性 (例如,福井函数).
  • 原子的电子阴性和硬度在磁场中表现出零碎的行为,并在机械力和压力下发生变化,与结构和体积演变相关联.

结论:

  • 将CDFT扩展到温度和外部场提供了一个更全面的框架来理解化学反应.
  • 开发的描述符为在各种实验条件下分子行为提供了新的见解.
  • 这些进展对于设计和合成具有定制性质的新型分子至关重要.