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The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...
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Sulfides are the sulfur analog of ethers, just as thiols are the sulfur analog of alcohol. Like ethers, sulfides also consist of two hydrocarbon groups bonded to the central sulfur atom. Depending upon the type of groups present, sulfides can be symmetrical or asymmetrical. Symmetrical sulfides can be prepared via an SN2 reaction between 2 equivalents of an alkyl halide and one equivalent of sodium sulfide.
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Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
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Molecules that possess multiple chiral centers can afford a large number of stereoisomers. For instance, while some molecules like 2-butanol have one chiral center, defined as a tetrahedral carbon atom with four different substituents attached, several molecules like butane-2,3-diol have multiple chiral centers. A simple formula to predict the number of stereoisomers possible for a molecule with n chiral centers is 2n. However, there can be a lower number where some of the stereoisomers are...
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Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
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Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
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Síntesis guiada por aprendizaje automático de calogenuros de fase de Chevrel multinarios

Nicholas R Singstock1, Jessica C Ortiz-Rodríguez2, Joseph T Perryman2

  • 1Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80303, United States.

Journal of the American Chemical Society
|June 10, 2021
PubMed
Resumen

El aprendizaje automático acelera el descubrimiento de nuevos materiales de fase Chevrel (CP) para aplicaciones energéticas. Un nuevo descriptor, Hδ, predice CP sintetizables, lo que lleva a la identificación y la síntesis exitosa de nuevos compuestos de telururo.

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Área de la Ciencia:

  • Ciencias de los materiales
  • Química computacional
  • Química del estado sólido

Sus antecedentes:

  • Las fases de Chevrel (CPs) son prometedoras para las aplicaciones de calogenuros de molibdeno, pero están poco exploradas debido a los desafíos de síntesis.
  • Los datos limitados de síntesis obstaculizan el descubrimiento de nuevos materiales CP.

Objetivo del estudio:

  • Desarrollar un descriptor de aprendizaje automático (Hδ) para predecir la estabilidad y sintetizabilidad de las fases de Chevrel.
  • Acelerar el descubrimiento de nuevos materiales CP, en particular los tellururos.

Principales métodos:

  • Cálculos de la teoría funcional de la densidad (DFT) para la entalpía de descomposición (ΔHd).
  • Aprendizaje automático (SIFT) para generar más de 560.000 descriptores para 438 composiciones CP.
  • Selección de más de 200.000 composiciones utilizando Hδ para la identificación de CPs sintetizables (ΔHd < 65 meV/átomo).

Principales resultados:

  • Se identificaron 48.501 CP potencialmente sintetizables, incluidos 2.307 telluridos CP.
  • Se ha sintetizado con éxito 5 de los 5 nuevos telluridos CP que se prevé sean estables.
  • Se confirmó la preferencia de ocupación del sitio del canal en CPs de telururo sintetizados.

Conclusiones:

  • El descriptor Hδ interpretable predice con precisión la estabilidad de CP y guía el descubrimiento de materiales.
  • El enfoque computacional-experimental acelera la identificación de nuevos materiales en espacios químicos escasos.
  • Esta metodología es transferible para acelerar el descubrimiento de otras familias de materiales.