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Related Concept Videos

Metallic Solids02:37

Metallic Solids

21.1K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Valence Bond Theory02:42

Valence Bond Theory

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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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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,...
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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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Properties of Organometallic Compounds01:23

Properties of Organometallic Compounds

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Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.
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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...
31.2K

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Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
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Systematic First-Principles Study of Binary Metal Hydrides.

Natacha Bourgeois1, Jean-Claude Crivello1, Pierre Cenedese1

  • 1Université Paris Est , ICMPE (UMR 7182), CNRS, UPEC, F-94320 Thiais, France.

ACS Combinatorial Science
|July 12, 2017
PubMed
Summary
This summary is machine-generated.

This study used first-principles calculations to predict the stability of 31 metal-hydrogen systems. Results accurately mapped known hydrides and suggested new high-pressure materials for synthesis.

Keywords:
DFTenthalpy of formationinorganic metal hydridephonon

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Understanding metal-hydrogen systems is crucial for energy storage and catalysis.
  • Predicting the stability of various hydride phases remains a challenge.

Purpose of the Study:

  • To systematically investigate the relative stability of 31 binary metal-hydrogen (M-H) systems.
  • To identify potential new hydride materials and guide experimental synthesis.

Main Methods:

  • Employed first-principles calculations to model 31 M-H systems across 30 crystal structures.
  • Calculated enthalpies of formation and incorporated zero-point energy corrections.
  • Utilized convex hull analysis to determine ground-state stability.

Main Results:

  • Calculated hydride stabilities showed good agreement with experimental data.
  • Successfully predicted the ground-state phases for the investigated M-H systems.
  • Identified novel high-pressure dihydrides and trihydrides for potential synthesis.

Conclusions:

  • The study provides a comprehensive overview of metal hydride relative stabilities.
  • Results offer valuable data for thermodynamic modeling and materials design.
  • Predicted new hydride phases can direct future experimental research.