Evolution of excess electron binding motifs under both internal(from exo C-F bonds) and external-push (from endo C-F bonds)
electron effects in endohedral metallofullerenes with endo C-F bonds
Yin-Feng Wanga,*, Zhi-Ru Lib, Jiangen Huanga, Jiuhui Liua, Guangpei Zhoua
a
Jiangxi Province Key Laboratory of Coordination Chemistry, School of Chemistry
and Chemical Engineering, Jinggangshan University, Ji’an, Jiangxi 343009, China
E-mail: cyclont@yeah.net
b
State Key Laboratory of Theoretical and Computational Chemistry, Institute of
Theoretical Chemistry Jilin University, Changchun, 130023, China
Table S1. Comparison of calculated results (in eV) between different method with
6-311+G* basis set for (LiF)62-.
MP2
B3LYP
CAM-B3LYP
X3LYP
LC-BLYP
LC-wPBE
O3LYP
HSEh1PBE
VDE(I)
1.665
2.021
2.053
2.026
2.057
2.034
1.935
2.043
VDE(II)
8.286
7.674
8.439
7.733
8.509
8.531
7.094
13.109
Figure S1. Calculated infrared adsorption spectra.
Figure S2. SOMO of Li···F8@C60F52 (D2) at the isovalue of 0.04 au
Figure S3. SOMO of the Li···H2@C60F58 or Li···F2@C60H58 at the isovalue of 0.02 au