%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