Supporting Information. Theoretical studies on the structural and spectra properties of. Table of contents
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1 Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2018 Supporting Information Theoretical studies on the structural and spectra properties of two specific C 54 isomers and the chlorinated species C 54 Cl 8 Xitong Song, Xiaoqi Li, Jiayuan Qi* College of Chemistry, Fuzhou University, Fuzhou, Fujian, , People s Republic of China Table of contents 1. Optimized coordinates of C 2v - #540 C 54 in gas phase...s2-s3 2. Optimized coordinates of C s - #369 C 54 in gas phase...s4-s5 3. Optimized coordinates of C 2 - #540 C 54 Cl 8 in gas phase and in the toluene solution...s6-s9 4. Optimized coordinates of C s - #369 C 54 Cl 8 in gas phase...s10- S11 5. The relative energies of singlet and triplet state of C 54 systems... S12 6. UV-Vis absorption spectrum of C 2 - #540 C 54 Cl 8 simulated by using functionals with different HF%...S13 7. The consideration of dispersive interaction...s14 8. The details of calculation...s15 1. Optimized coordinates of C 2v - #540 C 54 in gas phase: Table S1. Coordinates of optimized structure of C 2v - #540 C 54 in gas phase at the B3LYP/ G(3df, 3pd)//B3LYP/6-31G** level. S1
2 Atoms Coordinates X Y Z C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S2
3 C C C C C C C C C C C C C C C C C C Optimized coordinates of C s - #369 C 54 in gas phase: Table S2. Coordinates of optimized structure of optimized coordinates of C s - #369 C 54 in gas phase at the B3LYP/ G(3df, 3pd)//B3LYP/6-31G** level. Atoms Coordinates S3
4 X Y Z C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S4
5 C C C C C C C C C C C C C C C C C Optimized coordinates of C 2 - #540 C 54 Cl 8 in gas phase: Table S3. Coordinates of optimized structure of C 2 - #540 C 54 Cl 8 in gas phase at the B3LYP/ G(3df, 3pd)//B3LYP/6-31G** level. Atoms Coordinates X Y Z S5
6 Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C C C C C C C C C C Cl Cl Cl Cl C C C S6
7 C C C C C C C C C C C C C C C C C C C C C C C C Optimized coordinates of C 2 - #540 C 54 Cl 8 in the toluene solution: Table S4. Coordinates of optimized structure of C 2 - #540 C 54 Cl 8 in the toluene solution at the B3LYP/ G(3df, 3pd)//B3LYP/6-31G(d, p) level. Atoms Coordinates X Y Z C S7
8 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S8
9 C C C C C C C C C C C C C C C Cl Cl Cl Cl Cl Cl Cl l Cl Optimized coordinates of C s - #369 C 54 Cl 8 in gas phase: Table S5. Coordinates of optimized structure of C s - #369 C 54 Cl 8 in gas phase at the B3LYP/ G (3df, 3pd)//B3LYP/6-31G** level. Atoms Coordinate X Y Z C C S9
10 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S10
11 C C C C C C C C C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl The relative energies of singlet and triplet state of C 54 systems: Table S6. The relative energies (kcal/mol) of singlet and triplet state of two C 54 isomers and the corresponding chlorides C 2 - #540 C 54 Cl 8 and C s - #369 C 54 Cl 8 at the B3LYP/ G(3df, 3pd) level. Molecule Relative energies C 2v - #540 C 54 (singlet) 0.00 S11
12 C 2v - #540 C 54 (triplet) 2.90 C s - #369 C 54 (singlet) 0.00 C s - #369 C 54 (triplet) C 2 - #540 C 54 Cl 8 (singlet) 0.00 C 2 - #540 C 54 Cl 8 (triplet) C s - #369 C 54 Cl 8 (singlet) 0.00 C s - #369 C 54 Cl 8 (triplet) UV-Vis absorption spectrum of C 2 - #540 C 54 Cl 8 simulated by using functionals with different HF%. S12
13 Fig. S1. The calculated UV-vis absorption spectrum of C 2 - #540 C 54 Cl 8 with (a) TPSSh (10% HF), (b) O3LYP (11.61% HF), (c) B3LYP (20% HF) and (d) PBE0 (25% HF) functionals. 7. The consideration of dispersive interaction. Considering the dispersive interaction in the functional, we used wb97xd and S13
14 B3LYP to simulate the optimization of structure and energy of chlorides respectively, and the results are listed in Table S7. As shown in the table, the difference of calculations between the average bond length of R cc and R C-Cl obtained by the two functional is not large, and the relative energy is almost the same. From the data, we think the average distance between chlorine and chlorine is also negligible. All in all, the potential pitfall of the optimization process is that the hybrid density functional method (B3LYP) is difficult to describe the weak interaction. But according to our calculations, the little effects on the systems of the present work can be reasonably neglected. Table S7. Statistics over bond lengths and distance of Cl Cl (Å), total energies of two C 54 chlorinated species (a.u.), relative energies (kcal/mol) of two C 54 chlorinated species as well as the sum of Mulliken charges on all carbon atoms (ρ C ) for the two chlorinated fullerenes. Molecular C 2 - #540 C 54 Cl 8 C s - #369 C 54 Cl 8 Fuctional wb97xd B3LYP wb97xd B3LYP Average R cc Shortest R C-Cl Longest R C-Cl Average R C-Cl Average distance of Cl Cl ρ c Total Energy Relative Energy The details of calculations: At the level of B3LYP/ G(d,p) B3LYP/ G(d,p), the two C 54 isomers and the chlorine derivatives C 54 Cl 8 have been optimized, using Gaussian 09 program with eight-cores CPU (Intel Xeon X5450, 3.0GHz) and 6000MB memory. Table S8 lists the total CPU time. S14
15 Table S8. The total CPU times (hour) for the optimization and single point calculations of the two C54 isomers and the corresponding chlorides C54Cl8. Molecule CPU time(h) C 2v - #540 C C s - #369 C C 2 - #540 C 54 Cl C s - #369 C 54 Cl S15
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