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Experimental and theoretical evaluation of structures of Pr@C and its functionalized adduct with adamantylidene carbene

RSC Advances, ISSN: 2046-2069, Vol: 6, Issue: 116, Page: 115113-115119
2016
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Article Description

In this study, we prepared and isolated the pristine endohedral dimetallofullerene Pr@C, whose structure was determined to be Pr@D(10611)-C by a combination of mass spectrometry, UV-visible-near-infrared absorption spectroscopy, and quantum mechanics characterization. Furthermore, we explored the reactivity of Pr@D(10611)-C using its functionalization by 2-adamantane-2,3-[3H]-diazirine, and the resulting adducts were identified by mass spectrometry and high performance liquid chromatography. Additionally, the preferred addition positions and isomeric structures of the dominant mono-adduct Pr@C(Ad) were further investigated using density functional theory.

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