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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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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...
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Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride01:26

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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,...
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Reduction of Alkenes: Catalytic Hydrogenation02:13

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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...
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Ligand Nano-cluster Arrays in a Supported Lipid Bilayer
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完全に水素化されたベリリウムナノクラスター

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
まとめ

密度関数理論を使って BenH2n ナノクラスター構造を調べました 飽和したナノクラスターは,以前の予想に反して,分子水素を保持することはできません.

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科学分野:

  • コンピュータ化学
  • 材料科学
  • ナノテクノロジー

背景:

  • ベリリウム水素ナノクラスター (BenH2n) は潜在的な水素貯蔵材料です.
  • 構造とエネルギー特性を理解することは 材料の設計に不可欠です

研究 の 目的:

  • ベンH2nナノクラスタの基本状態と低エネルギー構造を予測する.
  • 水素貯蔵能力を調べるためだ

主な方法:

  • 密度関数理論 (DFT) は,M06関数を使用しています.
  • クープレッド・クラスタ CCSD (T) 計算に対するベンチマーク
  • アブ・イニシオ分子動力学 (AIMD) シミュレーション

主要な成果:

  • n > 9の場合,リングとリンク構造は線形/ポリマー形式よりも好ましい.
  • 様々な構造物の赤外線スペクトルを計算した.
  • 飽和したポリメリック形態は,ゼロポイントエネルギー補正なしには分子水素を保持しません.

結論:

  • ベンH2nナノクラスターの構造的進化はサイズに依存しています.
  • 正確な理論的方法は,性質を予測するために不可欠です.
  • 飽和したBenH2nナノクラスターの水素貯蔵容量は限られている.