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Teoría de la resonancia Reinicio

Eric D Glendening1, Clark R Landis2, Frank Weinhold2

  • 1Department of Chemistry and Physics , Indiana State University , Terre Haute , Indiana 47809 , United States.

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|February 12, 2019

Ver abstracta en PubMed

Resumen
Este resumen es generado por máquina.

La teoría de la resonancia natural (TRN) ofrece un poderoso enfoque computacional para comprender los enlaces químicos. Los avances recientes en la programación convexa permiten el cálculo eficiente de las ponderaciones de resonancia, mejorando las predicciones de diversos fenómenos químicos.

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Área de la Ciencia:

  • Química Cuántica
  • Teoría de la unión química
  • Química computacional

Sus antecedentes:

  • La teoría de la resonancia tiene una historia compleja, evolucionando a partir de diversos conceptos de física y química.
  • Se convirtió en el paradigma de enlace químico dominante a mediados del siglo XX.
  • Una alternativa
  • Es natural.
  • La vía condujo a los conceptos estructurales de Lewis y de resonancia localizados.

Objetivo del estudio:

  • Para esbozar el desarrollo de la teoría de la resonancia natural (NRT).
  • Para resaltar los recientes avances computacionales en NRT.
  • Demostrar la aplicabilidad de la NRT a varios sistemas químicos.

Principales métodos:

  • Desarrollo de formulaciones semiempíricas y ab initio de la NRT.
  • Generalización a la RTN multiestructural en los años noventa.
  • Aplicación de métodos eficientes de programación convexa para resolver el problema variacional de la NRT.

    • Principales resultados:

    • La programación convexa proporciona ponderaciones de resonancia probadamente óptimas a un costo computacional reducido.
    • La metodología NRT ahora se "reinicia" para amplias aplicaciones químicas.
    • Las aplicaciones ilustrativas incluyen especies estables, estados de transición, interacciones inorgánicas y fenómenos de deslocalización.

    Conclusiones:

    • Los métodos eficientes de programación convexa han superado las limitaciones numéricas anteriores en la RTN.
    • NRT es ahora una herramienta versátil para estudiar los fenómenos de resonancia a través de la química.
    • La metodología es aplicable a diversos sistemas, desde moléculas orgánicas hasta materiales inorgánicos.