Experimental and theoretical evaluation of structures of Pr2@C72 and its functionalized adduct with adamantylidene carbene

Abstract

In this study, we prepared and isolated the pristine endohedral dimetallofullerene Pr₂@C₇₂, whose structure was determined to be Pr₂@D₂(10611)-C₇₂ by a combination of mass spectrometry, UV-visible-near-infrared absorption spectroscopy, and quantum mechanics characterization. Furthermore, we explored the reactivity of Pr₂@D₂(10611)-C₇₂ 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 Pr₂@C₇₂(Ad) were further investigated using density functional theory.