Video Experimental Relacionado

Updated: Jul 12, 2026

A Method to Manipulate Surface Tension of a Liquid Metal via Surface Oxidation and Reduction

A Method to Manipulate Surface Tension of a Liquid Metal via Surface Oxidation and Reduction

Published on: January 26, 2016

La dicotomía de los dimetalocenos: unidades dimetales coaxiales versus perpendiculares en compuestos sándwich

Yaoming Xie¹, Henry F Schaefer Iii, R Bruce King

¹Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA.

Journal of the American Chemical Society

|March 3, 2005

Resumen

Los estudios teóricos revelan que los dimetallocenos como el zincoceno, el niqueloceno y el cupriceno exhiben diversas preferencias estructurales y de unión metal-metal. Los cálculos de DFT muestran que los estados singulares de niqueloceno y cupriceno favorecen estructuras de menor energía con enlaces metal-metal perpendiculares.

Área de la Ciencia:

Química organometálica Química orgánica de los metales.
Química computacional es la química computacional.
Química Inorgánica La Química Inorgánica es la química inorgánica.

Sus antecedentes:

Los dimetalocenos, como (Cp) 2M2 donde M es un metal de transición, son de interés por su unión única.
Estudios teóricos anteriores sugirieron estructuras específicas para el zincoceno, el niqueloceno y el cupriceno.

Objetivo del estudio:

Para investigar las estructuras optimizadas y la unión metal-metal en dimetallocenos.
Para comparar las predicciones teóricas para el zincoceno, el niqueloceno y el cupriceno.

Principales métodos:

Se emplearon cálculos de la Teoría Funcional de Densidad (DFT, por sus siglas en inglés).
Se realizó una optimización de la estructura y un análisis de bonos.

Principales resultados:

Los estudios teóricos de (Cp) 2Zn2 predijeron estructuras D5h o D5d con un enlace único Zn-Zn (2.33 A).
Inicialmente se predijo que (Cp) 2Ni2 (single) y (Cp) 2Cu2 (triple) tendrían estructuras similares con enlaces triples Ni-Ni (2.06 A) y dobles Cu=Cu (2.22 A), respectivamente.
Los cálculos de DFT para (Cp) 2Ni2 y (Cp) 2Cu2 en estados individuales revelaron estructuras de energía significativamente más bajas (simetría Ci) con enlaces metal-metal perpendiculares a los ejes de los anillos Cp.

Conclusiones:

El estado electrónico (singleta frente a tripleta) influye significativamente en la estructura optimizada de los dimetallocenos.
Los cálculos de DFT predicen nuevas estructuras de baja energía para el niqueloceno y el cupriceno en sus estados individuales.
Estos hallazgos resaltan la importancia de considerar las configuraciones electrónicas para predecir la geometría y la unión de los compuestos organometálicos.

Más Videos Relacionados

Simultaneous Multi-surface Anodizations and Stair-like Reverse Biases Detachment of Anodic Aluminum Oxides in Sulfuric and Oxalic Acid Electrolyte

Simultaneous Multi-surface Anodizations and Stair-like Reverse Biases Detachment of Anodic Aluminum Oxides in Sulfuric and Oxalic Acid Electrolyte

Published on: October 5, 2017

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

Videos de Conceptos Relacionados

Redox Reactions

Redox Reactions

Oxidation-reduction or redox reactions involve the transfer of electrons from one molecule or atom to another. When an atom gains an electron, another atom must lose an electron, meaning oxidation and reduction must occur together. Since the redox occurs in pairs, the atom that gets oxidized is also called the reducing agent or reductant, and the atom that is reduced is also called the oxidizing agent or oxidant. A straightforward way to remember the definitions of oxidation and reduction is...

Metallic Solids

Metallic Solids

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. Many...

Coordination Compounds and Nomenclature

Coordination Compounds and Nomenclature

In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...

Metal-Ligand Bonds

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...

Structural Isomerism

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...

Properties of Organometallic Compounds

Properties of Organometallic Compounds

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.