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相关概念视频

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

69.2K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
69.2K
Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride01:26

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

2.3K
Radical substitution reactions can be used to remove functional groups from molecules. The hydrogenolysis of alkyl halides is one such reaction, where the weak Sn–H bond in tributyltin hydride reacts with alkyl halides to form alkanes. Here, the reagent Bu3SnH yields tributyltin halide as a byproduct.
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation reactions,...
2.3K
Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

14.8K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
14.8K

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相关实验视频

Updated: Mar 25, 2026

Ligand Nano-cluster Arrays in a Supported Lipid Bilayer
10:34

Ligand Nano-cluster Arrays in a Supported Lipid Bilayer

Published on: April 23, 2017

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完全化纳米集群

Emmanuel N Koukaras1, Aris P Sgouros2,3, Michael M Sigalas3

  • 1Nanotechnology and Advanced Materials Laboratory, Department of Chemical Engineering, University of Patras , 26500 GR Patras, Greece.

Journal of the American Chemical Society
|February 25, 2016
PubMed
概括

我们使用密度函数理论探索了BenH2n纳米团结构. 与之前的预期相反,和的纳米集群不能保留分子.

科学领域:

  • 计算化学
  • 材料科学
  • 纳米技术

背景情况:

  • 化纳米集群 (BenH2n) 是潜在的存材料.
  • 了解它们的结构和能量特性对于材料设计至关重要.

研究的目的:

  • 预测BenH2n纳米集群的基本状态和低能结构.
  • 调查它们的储能.

主要方法:

  • 使用M06函数的密度函数理论 (DFT).
  • 与结合集群的CCSD计算进行基准测试.
  • 一开始的分子动力学 (AIMD) 模拟.

主要成果:

  • 对于n > 9,环和链结构比线性/聚合物形式更受欢迎.
  • 计算各种结构的红外光谱.
  • 和的聚合物形式在没有零点能量校正的情况下不会保留分子.

结论:

  • 本H2n纳米集团的结构演变取决于大小.
  • 准确的理论方法对于预测属性至关重要.
  • 和的BenH2n纳米集群的储能是有限的.

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