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相关概念视频

Conformations of Ethane and Propane02:18

Conformations of Ethane and Propane

13.7K
In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
13.7K
Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes02:14

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

6.2K
The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were  initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...
6.2K
Conformations of Cycloalkanes02:29

Conformations of Cycloalkanes

11.5K
Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3  hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
11.5K
Conformations of Butane02:20

Conformations of Butane

13.9K
Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
13.9K
Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

361
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
361
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.2K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.2K

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相关实验视频

Updated: Jun 2, 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

Published on: April 8, 2020

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为高精度和紧波函数选择的配置相互作用:气作为一个案例研究.

Luca Craciunescu1, Andrew W Prentice1, Martin J Paterson1

  • 1School of Engineering and Physical Sciences, Institute of Chemical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, Scotland.

The Journal of chemical physics
|January 15, 2025
PubMed
概括

选择的配置交互 (SCI) 方法提供了准确的多参考电子结构计算,而没有完整主动空间 (CAS) 理论的输入灵敏度. 这些计算化学技术有效地模拟化学反应,例如中的键解离.

科学领域:

  • 量子化学是一种量子化学.
  • 计算化学是一种计算化学.
  • 电子结构理论 电子结构理论

背景情况:

  • 完整活性空间 (CAS) 理论因其依赖于活性空间选择和计算缩放而受到限制.
  • 准确处理多参考电子结构问题需要对输入参数不那么敏感的方法.
  • 选择的配置交互 (SCI) 方法正在成为一个可行的替代方案.

研究的目的:

  • 为了证明SCI方法对准确的电子结构计算的有效性.
  • 展示SCI方法在化学反应率建模中的应用.
  • 突出SCI相对于传统CAS方法的优势.

主要方法:

  • 在GeneralSCI程序包中实施SCI方法.
  • 将SCI方法应用于分子,使用最小基数组.
  • 与完整配置交互 (FCI) 结果进行比较以进行验证.

主要成果:

  • SCI方法实现了分子的高能量精度.
  • 使用SCI获得的波函数非常紧,降低了计算成本.
  • 通过SCI方法,成功地重现了键解离表面和能量.

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Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation
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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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation
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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:

  • SCI方法为多参考电子结构问题提供了准确且计算效率高的方法.
  • "通用SCI包"展示了SCI方法的实际应用.
  • SCI方法非常适合研究化学反应性问题,包括键解离过程.