10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Supporting information 10-π-electron arenes à la carte: Structure and Bonding of the [E-(C n H n )-E] n-6 (E = Ca, Sr, Ba; n = 6-8) complexes Sukanta Mondal, 1 Jose Luis Cabellos, 1 Sudip Pan, 2 Edison Osorio, 3 Juan Jose Torres-Vega, 4 William Tiznado, 5 Albeiro Restrepo, 6 and Gabriel Merino. 1,* 1 Departamento de FísicaAplicada, Centro de Investigación y de EstudiosAvanzados, UnidadMérida.Km 6 Antigua Carretera a Progreso.Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México. 2 Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur, , India. 3 Departamento de CienciasBásicas, FundaciónUniversitaria Luis Amigó, SISCO, Transversal 51A #67B 90, Medellín, Colombia. 4 Facultad de CienciasFísicas, Universidad Nacional Mayor de San Marcos, P.O. Box: , Lima, Perú 5 Departamento de CienciasQuímicas, Facultad de Ciencias Exactas Universidad Andres Bello, República 275, Santiago, Chile. 6 Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No , Medellín, Colombia. gmerino@mda.cinvestav.mx 1
2 Table 1-SI. Structural parameters for the lowest-lying energy structures of the E 2 (C 6 H 6 ), E 2 (C 7 H 7 ) +, and E 2 (C 8 H 8 ) 2+ (E = Ca, Sr, Ba) combinations obtained at the PBE0-D3/def2- TZVP and PBE0-D3/def2-TZVPD level. The distances of the E atoms from the ring centers (r) and the C C bond lengths (r c-c ) (in Å) are given. PBE0-D3/def2-TZVP PBE0-D3/def2-TZVPD System r r c-c r r c-c Ca 2 C 6 H Sr 2 C 6 H Ba 2 C 6 H Ca 2 C 7 H Sr 2 C 7 H Ba 2 C 7 H Ca 2 C 8 H Sr 2 C 8 H Ba 2 C 8 H
3 Table 2-SI. The results of EDA at the PBE0/TZ2P level for [Ba-(C 7 H 7 )-Ba] + using different schemes. Energy values are in kcal/mol. [a] [C 7 H 7 ] + + [Ba Ba] [C 7 H 7 ] + + [Ba Ba] [C 7 H 7 ] 3 + [Ba Ba] 4+ (a' 1 ) 2 (a'' 2 ) 2 (e' 1 ) 0 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 4 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 0 E int E Pauli E elstat (85.0) E orb (15.0) a' (8.0) a' e' (16.0) e' (11.7) e' (6.3) a'' a'' (4.9) e'' (25.5) e'' (27.5) e'' [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 3
4 Table 3-SI. The results of EDA at the PBE0/TZ2P level for [Ba-(C 8 H 8 )-Ba] 2+ using different schemes. Energy values are in kcal/mol. [a] [C 8 H 8 ] 2+ + [Ba Ba] [C 8 H 8 ] 2+ + [Ba Ba] [C 8 H 8 ] 2 + [Ba Ba] 4+ (a 1g ) 2 (a 2u ) 2 (e 1u ) 0 (a 1g ) 0 (a 2u ) 0 (e 1u ) 4 (a 1g ) 0 (a 2u ) 0 (e 1u ) 0 E int E Pauli E elstat (82.9) E orb (17.1) a 1g (8.0) a 2g b 1g (2.2) b 2g (0.9) e 1g (23.2) e 2g (12.7) e 3g a 1u a 2u (4.7) b 1u b 2u e 1u (15.9) e 2u (24.9) e 3u (7.4) [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 4
5 Table 4-SI.The results of EDA at the PBE0/TZ2P level. All the energies are in kcal/mol. [a] [C 6 H 6 ] + [E E] [C 6 H 6 ] + [E E] [C 6 H 6 ] 4 + [E E] 4+ (a 1g ) 2 (a 2u ) 2 (e 1u ) 0 (a 1g ) 0 (a 2u ) 0 (e 1u ) 4 (a 1g ) 0 (a 2u ) 0 (e 1u ) 0 Ca Sr Ca Sr Ca Sr ΔE int ΔE Pauli ΔE elstat (57.5) (59.1) (52.7) (51.6) (69.4) (71.5) ΔE orb (42.2) (40.9) (47.3) (48.4) (30.6) (28.5) a 1g (1.2) -6.1 (1.2) -6.8 (1.1) -5.9 (1.0) a 2g b 1g b 2g e 1g (6.9) (7.9) (7.6) (8.1) e 2g (0.9) -3.6 (0.7) -1.5 (0.2) 0.2 (0.0) a 1u a 2u (0.8) -5.8 (1.1) -2.8 (0.4) -4.5 (0.8) b 1u (0.0) b 2u e 1u (42.3) (33.8) (1.1) e 2u (47.9) (55.4) (91.9) (89.4) [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 5
6 Table 5-SI.The results of EDA at the PBE0/TZ2P level. All the energies are in kcal/mol. [a] [C 7 H 7 ] + + [E E] [C 7 H 7 ] + + [E E] [C 7 H 7 ] 3 + [E E] 4+ (a' 1 ) 2 (a'' 2 ) 2 (e' 1 ) 0 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 4 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 0 Ca Sr Ca Sr Ca Sr ΔE int ΔE Pauli ΔE elstat (42.4) (42.0) (48.2) (45.9) (82.9) (84.9) ΔE orb (57.6) (58.0) (51.8) (54.1) (17.1) (15.1) a' (7.5) (8.0) a' e' (17.0) (17.0) e' (13.6) (13.2) e' (7.2) (7.2) a'' a'' (3.8) (4.3) e'' (20.1) (22.6) e'' (30.8) (27.9) e'' [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 6
7 7
8 Table 6-SI.The results of EDA at the PBE0/TZ2P level. All the energies are in kcal/mol unit. [a] [C 8 H 8 ] 2+ + [E E] [C 8 H 8 ] 2+ + [E E] [C 8 H 8 ] 2 + [E E] 4+ (a 1g ) 2 (a 2u ) 2 (e 1u ) 0 (a 1g ) 0 (a 2u ) 0 (e 1u ) 4 (a 1g ) 0 (a 2u ) 0 (e 1u ) 0 Ca Sr Ca Sr Ca Sr ΔE int ΔE Pauli ΔE elstat (32.0) (30.8) (44.6) (41.6) (78.7) (81.8) ΔE orb (68.0) (69.2) (55.4) (58.4) (21.3) (18.2) a 1g (8.0) (8.2) a 2g b 1g (2.2) -4.8 (2.3) b 2g (1.0) -2.0 (1.0) e 1g (18.2) (20.4) e 2g (14.2) (13.9) e 3g a 1u a 2u (5.0) (4.9) b 1u b 2u e 1u (16.7) (16.6) e 2u (26.8) (24.5) e 3u (7.9) (8.1) [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 8
9 Figure 1-SI. Relative energies of the twelve low-lying energy isomers of Ba 2 (C 6 H 6 ) including the ZPE correction, with respect to the lowest energy minimum (in kcal mol -1 ) at PBE0-D3/def2-TZVP (given in parenthesis) and PBE0-D3/def2-TZVPD levels (given in third bracket). 9
10 Figure 2-SI. PBE0-D3/def2-TZVP lowest energy structures of the Ca 2 (C 6 H 6 ) cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 10
11 Figure 3-SI. PBE0-D3/def2-TZVP lowest energy structures of the Sr 2 (C 7 H 7 ) + cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 11
12 Figure 4-SI. PBE0-D3/def2-TZVP lowest energy structures of the Ca 2 (C 7 H 7 ) + cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 12
13 Figure 5-SI. PBE0-D3/def2-TZVP lowest energy structures of the Sr 2 (C 8 H 8 ) 2+ cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 13
14 Figure 6-SI. PBE0-D3/def2-TZVP lowest energy structures of the Ca 2 (C 8 H 8 ) 2+ cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 14
15 Figure 7-SI. The induced magnetic field of the [Ba-(C 6 H 6 )-Ba] complex. Blue and red areas denote diatropic and paratropic regions, respectively. The induced magnetic field is given in ppm, which is equivalent to μt. 15
16 Figure 8-SI. The induced magnetic field of the [Ba-(C 8 H 8 )-Ba] 2+ complex. Blue and red areas denote diatropic and paratropic regions, respectively. The induced magnetic field is given in ppm, which is equivalent to μt. 16
17 Cartesian Coordinates of all the optimized structures computed at PBE0-D3/def2-TZVP level. Ba 2 C 6 H 6 D 6h (0.00) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 C 2v (0.6) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 D 6h (3.8) C C C C C C H H
18 H H H H Ba Ba Ba 2 C 6 H 6 C 2v (8.5) Ba Ba C C C C C C H H H H H H Ba 2 C 6 H 6 C 1 (12.3) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 C S (15.3) C C C C
19 C C H H H H H H Ba Ba Ba 2 C 6 H 6 C 1 (19.7) C C C C C C H H H H H H Ba Ba Ba 2 C 6 H 6 C 1 (23.9) Ba C C C C C C H H H H H H Ba
20 Ba 2 C 6 H 6 C S (28.5) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 C S (29.8) C C C C C C H H H H H H Ba Ba Ba 2 C 6 H 6 D 6h (32.4) C C C C C C H H H H H
21 H Ba Ba Ba 2 C 6 H 6 C 1 (54.3) Ba Ba C C C C C C H H H H H H Ba 2 C 7 H + 7 D 7h (0.0) Ba C C C C C C C H H H H H H H Ba Ba 2 C 7 H + 7 C 1 (46.9) Ba C C C C
22 C C C H H H H H H H Ba Ba 2 C 7 H + 7 C 2v (68.3) Ba Ba C C C C C C C H H H H H H H Ba 2 C 7 H + 7 C 1 (73.3) Ba C C C C C C C H H H H H
23 H H Ba Ba 2 C 7 H + 7 C S (74.8) Ba C C C C C C C H H H H H H H Ba Ba 2 C 7 H + 7 C S (75.6) C C C C C C C H H H H H H H Ba Ba Ba 2 C 7 H + 7 C 1 (78.7) C C C
24 C C C C H H H H H H H Ba Ba Ba 2 C 7 H + 7 C 1 (89.9) C C C C C C C H H H H H H H Ba Ba Ba 2 C 7 H + 7 C S (90.4) C C C C C C C H H H H
25 H H H Ba Ba Ba 2 C 7 H + 7 D 7h (91.2) Ba Ba C C C C C C C H H H H H H H Ba 2 C 7 H + 7 C 1 (101.5) C C C C C C C H H H H H H H Ba Ba Ba 2 C 7 H 7 + C S (108.9) Ba
26 Ba C C C C C C C H H H H H H H Ba 2 C 8 H 2+ 8 D 8h (0.00) Ba Ba C C C C C C C H H H H H H H C H Ba 2 C 8 H 2+ 8 C 2v (66.0) Ba C C C C C C
27 C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C S (77.1) Ba C C C C C C C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C 1 (79.3) Ba Ba C C C C C C C H H
28 H H H H H C H Ba 2 C 8 H 2+ 8 C S (86.9) C C C C C C C H H H H H H H C H Ba Ba Ba 2 C 8 H 2+ 8 C 2 (93.6) Ba C C C C C C C H H H H H H H
29 C H Ba Ba 2 C 8 H 2+ 8 C 1 (96.3) Ba C C C C C C C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C 2v (98.5) Ba C C C C C C C H H H H H H H C H Ba
30 Ba 2 C 8 H 2+ 8 C 1 (135.3) Ba Ba C C C C C C C H H H H H H H C H Ba 2 C 8 H 2+ 8 C S (141.1) C C C C C C C H H H H H H H C H Ba Ba Ba 2 C 8 H 2+ 8 C 2v (142.9) Ba C C
31 C C C C C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C 2h (144.7) Ba Ba C C C C C C C H H H H H H H C H Ca 2 C 6 H 6 D 6h (0.0) Ca Ca C C C C C
32 C H H H H H H Ca 2 C 6 H 6 D 2h (1.6) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C s (3.5) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C s (5.0) Ca Ca C
33 C C C C C H H H H H H Ca 2 C 6 H 6 C 2v (5.8) Ca C C C C C C H H H H H H Ca Ca 2 C 6 H 6 C 1 (6.8) Ca Ca C C C C C C H H H H H H
34 Ca 2 C 6 H 6 C 2v (7.9) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C s (8.3) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C 2v (9.2) C C C C C C H H H H H
35 H Ca Ca Ca 2 C 6 H 6 C 1 (9.8) Ca Ca C C C C C C H H H H H H Ca 2 C 6 H 6 C s (10.4) Ca C C C C C C H H H H H H Ca Ca 2 C 6 H 6 C 1 (10.7) C C C C C C H
36 H H H H H Ca Ca Sr 2 C 6 H 6 D 6h (0.0) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 2h (4.8) Sr C C C C C C H H H H H H Sr Sr 2 C 6 H 6 C s (5.1) Sr C C
37 C C C C H H H H H H Sr Sr 2 C 6 H 6 C 2v (5.2) Sr C C C C C C H H H H H H Sr Sr 2 C 6 H 6 C s (6.8) Sr Sr C C C C C C H H H H H H
38 Sr 2 C 6 H 6 C 1 (8.1) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 1 (8.3) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 2v (9.0) Sr Sr C C C C C C H H H
39 H H H Sr 2 C 6 H 6 C 2v (9.9) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 1 (10.0) Sr C C C C C C H H H H H H Sr Sr 2 C 6 H 6 C 1 (12.7) Sr C C C C C C
40 H H H H H H Sr Sr 2 C 6 H 6 C 2v (13.7) C C C C C C H H H H H H Sr Sr Ca 2 C 7 H + 7 D 7h (0.0) Ca Ca C C C C C C C H H H H H H H Ca 2 C 7 H 7 + C 1 (40.5) C
41 C C C C C C H H H H H H H Ca Ca Ca 2 C 7 H + 7 C 2 (64.9) C C C C C C C H H H H H H H Ca Ca Ca 2 C 7 H + 7 C 1 (65.9) C C C C C C C H H
42 H H H H H Ca Ca Ca 2 C 7 H + 7 C 1 (67.4) Ca Ca C C C C C C C H H H H H H H Ca 2 C 7 H + 7 C 1 (68.6) Ca C C C C C C C H H H H H H H Ca
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