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Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR

Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR

Published on: February 23, 2016

Diseño asistido por computación de agentes de polarización para la polarización nuclear dinámica mejorada por RMN: la

Frédéric Mentink-Vigier^1,2, Ildefonso Marin-Montesinos¹, Anil P Jagtap³

¹Univ. Grenoble Alpes, CEA, CNRS, INAC-MEM , F-38000 Grenoble , France.

Journal of the American Chemical Society

|August 11, 2018

Resumen

Desarrollamos nuevos agentes polarizadores asimétricos de bis-óxido para la polarización nuclear dinámica (DNP) y la resonancia magnética nuclear mejorada (NMR) para aumentar significativamente la sensibilidad. El diseño computacional y la validación experimental confirman su robusta eficiencia para aplicaciones avanzadas.

Área de la Ciencia:

Física y Química
Ciencias de los materiales
Espectroscopia

Sus antecedentes:

La polarización nuclear dinámica (DNP) mejora la sensibilidad de la resonancia magnética nuclear (RMN).
El desarrollo de agentes polarizantes eficientes es crucial para las aplicaciones de DNP-NMR.
Los agentes existentes se enfrentan a limitaciones de eficiencia y solubilidad.

Objetivo del estudio:

Introducir una nueva familia de agentes polarizantes asimétricos de bis-óxido, llamados AsymPol.
Optimizar la eficiencia del DNP a través del modelado computacional y las modificaciones estructurales.
Demostrar la eficacia de los agentes AsymPol en experimentos de RMN de alto campo.

Principales métodos:

Simulaciones computacionales para guiar el diseño de estructuras radicales y longitudes de enlace.
Síntesis y caracterización de compuestos asimétricos de bis-nitróxido.
Estudios experimentales de DNP-NMR en las temperaturas de 9,4 y 18,8 Tesla.

Principales resultados:

Los agentes de AsymPol presentan una alta eficiencia, lo que conduce a ganancias sustanciales de sensibilidad en DNP-NMR.
Las modificaciones estructurales, incluidos los enlaces rígidos y los grupos que mejoran la solubilidad, mejoran el rendimiento.
Aplicación exitosa en la caracterización superficial de alta resolución de un catalizador industrial.

Conclusiones:

La familia AsymPol representa una nueva generación de agentes de polarización DNP de alta eficiencia.
La química computacional juega un papel crítico en el diseño de agentes polarizantes avanzados.
Estos agentes ofrecen una dirección prometedora para mejorar las capacidades de la espectroscopia RMN.

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