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• W2982381181 abstract "Variable-temperature 15N solid-state NMR spectroscopy is used to uncover the dynamics of three diamines appended to the metal-organic framework Mg2(dobpdc) (dobpdc4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an important family of CO2 capture materials. The results imply both bound and free amine nitrogen environments exist when diamines are coordinated to the framework open Mg2+ sites. There are rapid exchanges between two nitrogen environments for all three diamines, the rates and energetics of which are quantified by 15N solid-state NMR data and corroborated by density functional theory calculations and molecular dynamics simulations. The activation energy for the exchange provides a measure of the metal-amine bond strength. The unexpected negative correlation between the metal-amine bond strength and CO2 adsorption step pressure reveals that metal-amine bond strength is not the only important factor in determining the CO2 adsorption properties of diamine-appended Mg2(dobpdc) metal-organic frameworks." @default.
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• W2982381181 date "2019-10-30" @default.
• W2982381181 modified "2023-10-12" @default.
• W2982381181 title "Amine Dynamics in Diamine-Appended Mg₂(dobpdc) Metal–Organic Frameworks" @default.
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• W2982381181 doi "https://doi.org/10.1021/acs.jpclett.9b02883" @default.
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