ELECTRONIC SUPPORTING INFORMATION
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- Ἰοκάστη Μελετόπουλος
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1 ELECTRONIC SUPPORTING INFORMATION Spectroscopic signatures of the carbon buckyonions C 180 and C 240 : a dispersion-corrected DFT study. Girolamo Casella, a Alessandro Bagno a and Giacomo Saielli* b a b Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo, Padova, Italy. b Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova and Dipartimento di Scienze Chimiche, Via Marzolo, , Padova Italy; Tel: ; Fax: ; giacomo.saielli@unipd.it On leave of absence. Permanent address: Dipartimento di Scienze della Terra e del Mare (DiSTeM), Università di Palermo, Viale delle Scienze, Parco d Orleans II, Ed. 17, 90128, Palermo (Italy).
2 Table 1 Table 2 Table 3 Fig. 1 Fig. 2 Fig. 3 Fig. 4 Fig. 5 Fig. 6 Fig. 7 Fig. 8 Fig. 9 Fig. 10 Fig. 11 Fig. 12 Table 4 Table 5 Interaction energies for the encapsulations of C 60 into C 180 and C 240 calculated with and without dispersion term and different basis set. For each geometry the level of theory for the single point energy is indicated in square brackets. BSSE corrections for C60@C240 at BLYP/TBS//BLYP-D3/DZP. (TBS= TZ2P, TZP, DZP, DZ) Interaction energies for the encapsulations of C 60 into C 180 and C 240 calculated with and without dispersion term and TZ2P basis set. For each geometry the level of theory for the single point energy is indicated in square brackets. Calculated IR spectra (BLYP-D3/DZP) for C 180. C 3i symmetry. Calculated IR spectra (BLYP-D3/DZP) for C 180. I h symmetry. C 60 HOMO C 60 LUMO C 180 HOMO C 180 LUMO C 240 HOMO C 240 LUMO C 180 HOMO C 180 LUMO C 240 HOMO C 240 LUMO Calculated excitation energies (ev) with B-P86 functional and DZP, TZP and TZ2P basis set compared with literature data. Calculated excitation energies (ev) with BLYP functional and DZP, TZP and TZ2P basis set vs. B-P86 with DZP, TZP and TZ2P. Table 6 Calculated excitation energies (ev) and oscillators strength for C 60, C 180,C 240, C60@C180, C60@C240. (BLYP/TZP). Table 7 Calculated shielding constants for C 60, C 180, C 240, C 180, C 240 (BLYP/TZP;BLYP-D3/TZP). Table 8 NMR test. Calculated δ 13 C for C 60, C 180, C 240, C 180, C 240 and relative δ 13 C values (ppm) obtained with different basis set and different geometries. Table 9 Optimized structures cartesian coordinates, BLYP-D3/DZP, of C60, C180, C240, C60@C180 (Symmetry: Ih, D 5d, C 3i, C i ) and C60@C240.
3 Table 1 Interaction energies for the encapsulations of C 60 into C 180 and C 240 calculated with and without dispersion term and different basis set. For each geometry the level of theory for the single point energy is indicated in square brackets. C60 Geometry BLYP (kcal mol -1 ) [no_disp] DZ DZP TZP TZ2P kcal mol -1 kcal mol -1 kcal mol -1 kcal mol Geometry BLYP-D3 (kcal mol -1 ) [no_disp] C180 Geometry BLYP-D C240 Geometry BLYP (kcal mol -1 ) [no_disp] Geometry BLYP-D3 (kcal mol -1 ) [no_disp] C60@C180 Geometry BLYP-D3 E [C 3i Symmetry ; No freqs calculated] E [I h Symmetry; Immaginary freqs] E C60@C240 Geometry BLYP (kcal mol -1 ) [no_disp] E E Geometry BLYP-D3 (kcal mol -1 ) [no_disp] E E
4 Table 2 BSSE corrections for C 240 at BLYP/TBS//BLYP-D3/DZP. (TBS= TZ2P, TZP, DZP, DZ) TZ2P C60@C240 C60 C240 BSSE Regular disp E BSSE E Regular BSSE correction 0.80 TZP C60@C240 C60 C240 BSSE Regular disp E BSSE E Regular BSSE correction 1.09 DZP C60@C240 C60 C240 BSSE Regular disp E BSSE E Regular BSSE correction DZ C60@C240 C60 C240 BSSE Regular disp E BSSE E Regular BSSE correction
5 Table 3 Interaction energies for the encapsulations of C 60 into C 180 and C 240 calculated with and without dispersion term and TZ2P basis set. For each geometry the level of theory for the single point energy is indicated in square brackets. C 60 Geometry BLYP TZ2P kcal mol Geometry BLYP-D3 (kcal mol -1 ) [nodisp] C 180 Geometry BLYP Geometry BLYP-D3 (kcal mol -1 ) [nodisp] C 240 Geometry BLYP Geometry BLYP-D3 (kcal mol -1 ) [nodisp] C 180 Geometry BLYP E Geometry BLYP-D3 Electronic Internal Energy [E] Electronic Internal Energy [E] [C 3i Symmetry] Electronic Internal Energy [E] [I h Symmetry] E E E C 240 Geometry BLYP-D3 (kcal mol -1 ) [no_disp] E E
6 Fig. 1 Calculated IR spectra (BLYP-D3/DZP) for C 180. C 3i symmetry.
7 Fig. 2 Calculated IR spectra (BLYP-D3/DZP) for C 180. I h symmetry. Top to bottom: C 60, C 180, C 180.
8 Fig. 3 C 60 HOMO level (Symmetry: I h. Five degenerate orbitals. Isosurface 0.01)
9 Fig. 4 C 60 LUMO level (Symmetry: I h. Three degenerate orbitals. Isosurface 0.01)
10 Fig. 5 C 180 HOMO level (Symmetry: I h. Five degenerate orbitals. Isosurface 0.01)
11 Fig.6 C 180 LUMO level (Symmetry: I h. Three degenerate orbitals. Isosurface 0.01)
12 Fig. 7 C 240 HOMO level (Symmetry: I h. Five degenerate orbitals. Isosurface 0.01)
13 Fig. 8 C 240 LUMO level (Symmetry: I h. Three degenerate orbitals. Isosurface 0.01)
14 Fig. 9 C 180 From top to bottom: HOMO level (two degenerate orbitals); HOMO-1 level (two degenerate orbitals); HOMO -2 level (one orbital) (Symmetry: C 3i. Isosurface 0.01)
15 Fig. 10 C 180 From bottom to top LUMO level (one orbital); LUMO+1 level (two degenerate orbitals) (Symmetry: C 3i. Isosurface 0.01)
16 Fig. 11 C 240 HOMO level (Symmetry: I h. Five degenerate orbitals. Isosurface 0.01)
17 Fig. 12 C 240 LUMO level (Symmetry: I h. Three degenerate orbitals. Isosurface 0.01)
18 Table 4 Calculated excitation energies B-P86 with DZP,TZP and TZ2P compared with calculated 6-31G+z/TZVP a and experimental data. C 60 (B-P86) This work REF. a EXP b DZP TZP TZ2P 6-31G+s, TZVP aux a E calc f E calc f E calc f E calc f E exp f obs a Rudiger Bauernschmitt et al. JACS 1998, 120, b Koudoumas, E.; Ruth, A.; Couris, S.; Leach, S. Mol. Phys. 1996,88, 125.
19 Table 5 Calculated excitation energies BLYP with DZP, TZP and TZ2P vs. B-P86 with DZP, TZP and TZ2P. C 60 (BLYP vs B-P86) BLYP B-P86 DZP TZP TZ2P DZP TZP TZ2P Ecalc f Ecalc f Ecalc f Ecalc f Ecalc f Ecalc f
20 Table 6 Calculated excitation energies (ev) and oscillators strength for C 60, C 180,C 240, C 180, C 240. (BLYP/TZP). C60 C180 C240 C60@C180 C60@C240 E calcd f E calcd f E calcd f E calcd f E calcd f
21
22 Table 7 Calculated shielding constants in ppm (BLYP/TZP//BLYP-D3/TZP). C60 C180 C240 C60@C180 C60@C
23 Table 8 NMR test. Calculated δ 13 C (wrt benzene) for C 60, C 180, C 240, C 180, C 240 and relative δ 13 C values (ppm) obtained with different basis set and different geometries. Averaged values. δ 13 C GEOM DZ DZP TZP C 60 BLYP/DZP BLYP-D3/DZP BLYP/TZP BLYP-D3/TZP C 180 BLYP/DZP BLYP-D3/DZP BLYP/TZP BLYP-D3/TZP C 240 BLYP/DZP BLYP-D3/DZP BLYP/TZP BLYP-D3/TZP C 60@C 180 BLYP/DZP n.c a n.c (+8.7) BLYP-D3/DZP n.c. n.c. n.c. BLYP/TZP n.c. n.c. n.c. BLYP-D3/TZP 0.8 ( 18.2 (+6.9) -2.8 ( 18.2 (+8.2) (+8.8) C 60@C 240 BLYP/DZP (-0.3) (+0.3) (+0.2) BLYP-D3/DZP (-0.9) (-0.4) (-0.7) BLYP/TZP 8.8 ( 9.3 (+0.2) 6.6 ( 9.5 (+1.6 ) 4.0 ( (+0.7) BLYP-D3/TZP 10.6 ( 8.5 (-0.3) 8.2 ( 7.7 ( 0.0 ) (-0.1) a n.c. = not calculated.
24 Table 9 Optimized structures cartesian coordinates, BLYP-D3/DZP, of C60, C180, C240, C60@C180 (Symmetry: Ih, D 5d, C 3i, C i ) and C60@C240. C60 (BLYP-D3/DZP; Symmetry: I h ) 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 C C C C C C C C C C C C C C C C C C C C C C
25 C180 (BLYP-D3/DZP; Symmetry: I h ) 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 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 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 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 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
26 C240 (BLYP-D3/DZP; Symmetry: I h ) 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 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 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 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 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 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 C C C C C C C C C C C C
27 (BLYP-D3/DZP; Symmetry: I h ) 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 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 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 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 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 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 C C C C C C C C C C C
28 (BLYP-D3/DZP; Symmetry: D 5d ) 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 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 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 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 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 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 C C C C C C C C C C C C
29 (BLYP-D3/DZP; Symmetry: C 3i ) 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 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 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 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 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 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 C C C C C C C C C C C C
30 (BLYP-D3/DZP; Symmetry: C i ) 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 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 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 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 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 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 C C C C C C C C C C C C
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