%0 Journal Article %A Fu, Wujun %A Zhang, Jianyuan %A Champion, Hunter %A Fuhrer, Tim %A Azuremendi, Hugo %A Zuo, Tianming %A Zhang, Jianfei %A Harich, Kim %A Dorn, Harry C. %D 2011 %T Electronic Properties and 13C NMR Structural Study of Y3N@C88 %U https://acs.figshare.com/articles/journal_contribution/Electronic_Properties_and_sup_13_sup_C_NMR_Structural_Study_of_Y_sub_3_sub_N_C_sub_88_sub_/2652334 %R 10.1021/ic101772d.s001 %2 https://ndownloader.figshare.com/files/4308397 %K Y 3N cluster %K 13 C NMR Structural Study %K 13 C NMR %K trimetallic nitride endohedral metallofullerene cage systems %K DFT %K Y 3N %K UV %K HOMO %X In this paper, we report the synthesis, purification, 13C NMR, and other characterization studies of Y3N@C88. The 13C NMR, UV−vis, and chromatographic data suggest an Y3N@C88 having an IPR-allowed cage with D2(35)-C88 symmetry. In earlier density functional theory (DFT) computational and X-ray crystallographic studies, it was reported that lanthanide (A3N)6+ clusters are stabilized in D2(35)-C88 symmetry cages and have reduced HOMO−LUMO gaps relative to other trimetallic nitride endohedral metallofullerene cage systems, for example, A3N@C80. In this paper, we report that the nonlanthanide (Y3N)6+ cluster in the D2(35)-C88 cage exhibits a HOMO−LUMO gap consistent with other lanthanide A3N@C88 molecules based on electrochemical measurements and DFT computational studies. These results suggest that the reduced HOMO−LUMO gap of A3N@C88 systems is a property dominated by the D2(35)-C88 carbon cage and not f-orbital lanthanide electronic metal cluster (A3N)6+ orbital participation. %I ACS Publications