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Las propiedades mutables de los complejos de hierro no hemo-iodosilareno resultan en el elusivo mecanismo de

Yiran Kang^1,2, Xiao-Xi Li¹, Kyung-Bin Cho³

¹State Key Laboratory for Oxo Synthesis and Selective Oxidation, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences , Lanzhou 730000, China.

Journal of the American Chemical Society

|May 20, 2017

Resumen

Este estudio utiliza cálculos funcionales de densidad para explorar el mecanismo de oxidación de los complejos de hierro (III) - iodosilbenceno en la sulfoxidación del tioanisole. Revela dos estructuras electrónicas y vías de reacción distintas, aclarando décadas de ambigüedad experimental.

Área de la Ciencia:

Química inorgánica
Química computacional
Mecanismos de reacción

Sus antecedentes:

Los complejos de hierro no hemo (III) - iodosilareno exhiben una alta eficiencia oxidativa y selectividad.
La naturaleza precisa y los mecanismos de oxidación de estos complejos siguen siendo escurridizos a pesar de la extensa investigación.

Objetivo del estudio:

Para aclarar la relación estructura-reactividad del complejo de hierro-iodosilbenceno, [Fe^III(tpena^-) (PhIO) ]²⁺ (1).
Investigar el mecanismo de sulfoxidación del tioanisole mediante cálculos teóricos.

Principales métodos:

Se emplearon cálculos funcionales de densidad.
El estudio se centró en el complejo [Fe^III (tpena^-) (PhIO) ]²⁺ en la sulfoxidación del tioanisole.

Principales resultados:

Se encontró que el complejo 1 adopta dos estructuras electrónicas de enlaces de valencia de resonancia: una especie de hierro-oxo de alta valencia y una especie de iodosilbenceno monomérico.
Estas estructuras electrónicas facilitan mecanismos de reacción distintos: una nueva transferencia de electrones acoplados a la división de enlaces o una transferencia directa de átomos de oxígeno.

Conclusiones:

El mecanismo de reacción depende de la orientación de ataque del sustrato.
Este trabajo teórico proporciona una comprensión completa de las vías de oxidación complejas.

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