A novel Pr-based mono-metallofullerene derivative, Pr@C72(C6H3Cl2), was successfully prepared and isolated and its molecular structure was verified as Pr@C2(10612)-C72(C6H3Cl2) by combined UV-visible-near-infrared absorption spectroscopy and quantum mechanics characterization, as well as a comparison with the structurally characterized analogue La@C72(C6H3Cl2). Furthermore, an additional computation indicated that the pristine Pr@C72 has the lowest-lying structure as Pr@C2(10612)-C72, followed by Pr@C2v(11188)-C72, which lies only 0.62 kcal mol-1 above Pr@C2(10612)-C72. The charge transfer and orbital interaction between the endohedral Pr atom and the carbon cage as well as the electronic configuration and formal charge state of the encapsulated Pr atom temperature dependence of their thermodynamic distribution was also estimated based on the computed quantum mechanics data.

The pristine endohedral d-imetallofullerene Pr2@C72 was prepared and isolated [2]. Its 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. Moreover, the reactivity of Pr2@D2(10611)-C72 was probed by 2-adamantane-2,3-[3H]-diazirine functionalization, and the resulting adducts were identified with 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.

References

[1] Y. Zhao, Q. Zhou, Y. Lian and H. Yu. RSC Adv., 2015, 5, 97568.

[2] Y. Zhao, H. Yu, and Y. Lian. RSC Adv., 2016, 6, 115113.