Supporting Information

Isolation of R6Si6 Dianion, a Bridged Tricyclic Isomer of

Dianionic Hexasilabenzene
Yang Li,† Jianfeng Li,† Jianying Zhang,† Haibin Song,† and Chunming Cui*†‡

†State Key Laboratory of Elemento-Organic Chemistry and College of Chemistry, Nankai University, Tianjin
300071, People’s Republic of China.

‡Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, People’s
Republic of China

Table of Contents
Experimental Section…………………………………………………………………………S2-S4
X-ray Crystallographic Data…………………………………………………………………..S4
Theoretical Studies……………………………………………………………………………S4
Tables S1-S6…………………………………………………………………………………..S5-S15
Ortep Drawings of 1, 2, 4 and 5……………………………………………………………. …S16-S17
Optimized Structures of 2, 3 and 5…………………………………………………………….S18-S19
References……………………………………………………………………………………..S19

S1
 
Experiment Section
General Information
All manipulations were carried out under argon atmosphere using standard Schlenk line and
glovebox techniques. Glasswares were heat-dried and cooled down under vacuum prior to use. All
solvents were refluxed over sodium/benzophenone, distilled and deoxygenated prior to use. C6D6 and
C4D8O were obtained from J&K Scientific and were dried by Na/K alloy. NMR spectra were recorded
on Bruker 400 spectrometers at ambient temperature. 1H, 13
C and 29
Si NMR spectroscopic chemical
shifts δ are reported in ppm relative to Me4Si. UV-Vis spectra were taken on a Shimadzu UV-2450
spectrometer. Reagents purchased from commercial sources were used as received if not stated
otherwise. 2,4,6-Trimethylphenyldichlorosilane (RSiHCl2) and 1,3-di-tert-butyl-imidazol-2-ylidene
(IBut) were synthesized according to literature procedures.S1,S2

Synthesis and Characterization for Compounds 1-7

Synthesis of 1,1,3,3-Tetrachloro-1,2,3-Tri(2,4,6-trimethylphenyl)trisilane (1). A solution of IBut
(6.65 g, 36.7 mmol) in toluene (50 mL) was added to a solution of RSiHCl2 (R = 2,4,6-Me3C6H2; 12.0
g, 55.0 mmol) in toluene (40 mL) at room temperature. The solution was stirred overnight at room
temperature, during which time a white precipitate (IBut•HCl) was formed. The precipitate was allowed
to settle and the mother liquor was separated by filtration. Removal of all volatiles afforded colorless
oil, which was dissolved in 5 mL of pentane and stored at -40 ℃ for 2 d to give 1 (6.2 g, 10.7 mmol,
58%) as white powder. Crystals of 1 suitable for X-ray diffraction studies were obtained in n-hexane at
-40 °C. Mp: 110-114 ℃ (dec). 1H NMR (400 MHz, C6D6, 298 K): δ1.94 (s, 6H, p-ArCH3), 1.96 (s, 3H,
p-ArCH3), 2.46 (s, 6H, o-ArCH3), 2.56 (s, 12H, o-ArCH3), 5.46 (s, 1H, Si-H), 6.54 (s, 4H, Ar-H), 6.62
13
(s, 2H, Ar-H). C NMR (101 MHz, C6D6, 298 K): δ 21.0, 21.1 (p-Mes-CH3), 25.1, 26.2
(o-Mes-CH3),124.6, 128.2, 129.4, 130.6, 140.6, 141.8, 144.7, 145.5. 29Si NMR (79.49 MHz, C6D6, 298
K): δ14.3,- 51.2. MS (EI)：m/z = 549.2 [M-C1]+. IR (cm-1): ν = 2141 (Si-H). Anal. Calcd for
C27H34Cl4Si3: C, 55.47; H, 5.86. Found: C, 55.34; H, 5.80.
Synthesis of 1,2,3,4,5,6-Hexa(2,4,6-trimethylphenyl)tricyclo[2.2.0.02,5]hexasilane (2). A mixture
of 1 (5.6 g, 9.6 mmol), KC8 (5.2 g, 38.5 mmol) in THF (100 mL) was stirred for 12 h at -40 ℃, during
which time the color changed to dark red. The precipitate was allowed to settle and the mother liquor
was separated by filtration. Removal of all volatiles afforded 2 (3.83g, 4.33mmol, 91%) as pale yellow
solid. Crystals of 2 suitable for X-ray analysis were obtained from Et2O at room temperature. Mp:
185-189 ℃ (dec). 1H NMR (400 MHz, C6D6, 298 K): δ2.03 (s, 6H, p-ArCH3), 2.07 (s, 6H, p-ArCH3),
2.52 (s, 12H, o-ArCH3), 2.64 (s, 12H, o-ArCH3), 2.78 (s, 12H, o-ArCH3), 6.55 (s, 2H, 1JSiH = 184 Hz,
Si-H), 6.68 (s, 4H, Ar-H), 6.70 (s, 4H, Ar-H), 6.75 (s, 4H, Ar-H) 13C NMR (101 MHz, C6D6, 298 K):
δ21.1, 21.2, 21.2, 25.1, 26.5, 26.7, 128.9, 129.1, 129.1, 129.2, 129.5, 132.9, 138.8, 139.0, 144.4, 145.9,
29
146.0. Si{1H} NMR (79.69 MHz, C6D6, 298 K): δ 4.4, -48.0, -79.4. 29Si NMR (79.49 MHz, C6D6,
298 K): δ 4.4 (d, 1JSiH = 184 Hz), -48.0 (d, 2JSiH = 20 Hz), -78.7. FT-MS (MALDI)：m/z = 884.4352
[M+H]+. IR (cm-1): ν = 2094 (Si-H). Anal. Calcd for C54H68Si6: C, 73.23; H, 7.74. Found: C, 73.13; H,
7.66.
Synthesis of 3,6-Dichloro-1,2,3,4,5,6-Hexa(2,4,6-trimethylphenyl)tricyclo[2.2.0.02,5]hexasilane
(3). A solution of 2 (3.5 g, 4.0 mmol) in CCl4 (20 mL) was stirred for 24 h at room temperature.
Removal of all volatiles afforded 3 as pure pale yellow solid (3.8 g, 4.0 mmol, 99%). Mp: 225-227 ℃
(dec). 1H NMR (400 MHz, C6D6, 298 K): δ1.95 (s, 6H, p-ArCH3), 1.98 (s, 6H, p-ArCH3), 2.07 (s, 6H,

S2
 
p-ArCH3), 2.49 (s, 12H, o-ArCH3), 2.66 (s, 12H, o-ArCH3), 2.87 (s, 12H, o-ArCH3), 6.57 (s, 4H, Ar-H),
13
6.63 (s, 4H, Ar-H), 6.80 (s, 4H, Ar-H) C NMR (101 MHz, C6D6, 298 K): δ21.0 (p-Ar-CH3), 21.1
(p-Ar-CH3), 21.2 (p-Ar-CH3), 24.9 (o-Ar-CH3), 27.6 (o-Ar-CH3), 27.9(o-Ar-CH3), 127.9, 128.6, 129.0,
29
129.2, 129.3, 136.6. 139.4, 139.5, 140.2, 143.8, 146.3. Si NMR (79.49 MHz, C6D6, 298 K): δ45.2
+
-69.5, -72.8. FT-MS (MALDI)：m/z = 917.3542[M-Cl] . Anal. Calcd for C54H66Cl2Si6: C, 67.95; H,
6.97. Found: C, 67.82 H, 6.89.
Synthesis of 1,2,3,4,5,6-Hexa(2,4,6-trimethylphenyl)prismane (4). A THF solution of
lithium/naphthalene (30 mL, 4.1 mmol) at -80 ℃ was added to a solution of 3 (1.9 g, 2.0 mmol) in 30
mL of THF over a period of 20 min. After stirring at this temperature for 2 h, the reddish brown
mixture was allowed to warm to room temperature and stirred overnight at room temperature. Removal
of volatiles afforded reddish oil. The oil residue was digested with 50 mL of toluene and LiCl was
removed by filtration. After distilling off the solvent, most of naphthalene was sublimed off by heating
to 80 °C at 10−2 mbar. The solid residue is crystallized from 50 mL of n-hexane at -40°C to yield 4
(1.48 g, 84%) as yellow solid. Crystals of 4 suitable for X-ray analysis were obtained in toluene at
-40°C. Mp: 120 ℃ (dec). 1H NMR (400 MHz, C6D6, 298 K): δ2.01 (s, 18H, p-ArCH3), 2.66 (s, 36H,
o-ArCH3), 6.69 (s, 12H, Ar-H). 13C NMR (101 MHz, C6D6, 298 K): δ21.2 (p-Ar-CH3), 25.9 (p-Ar-CH3),
128.4, 133.0, 139.0, 144.0. 29Si NMR (79.49 MHz, C6D6, 298 K): δ-31.5. UV/vis (n-hexane): λmax =
295 nm, 245 nm, 219 nm. FT-MS (MALDI): m/z = 882.3842 [M+H]+.
Synthesis of [K(18-Crown-6)THF]2 Salt of 1,2,3,4,5,6-Hexa(2,4,6-trimethylphenyl)tricyclo-
[2.2.0.02,5]hexasilane-3,6-dianion (5). A mixture of 3 (1.9 g, 2.0 mmol) and KC8 (1.1 g, 8.2 mmol) in
THF (80mL) was stirred overnight at -80℃, during which time the color changed into red dark. The
precipitate was allowed to settle and the mother liquor was separated by filtration. Removal of all
volatiles afforded reddish oil. It was dissolved in DME (10 mL) and stored at -40 °C to yield 0.91g
(27%) of 5[K(18-crown-6)DME]2 as dark red solid. Crystals of 5[K(18-crown-6)THF]2 suitable for
X-ray analysis were obtained in THF at -15°C. 1H NMR (400 MHz, C6D6, 298 K): δ2.12 (s, 6H,
p-ArCH3), 2.15 (s, 6H, p-ArCH3), 2.34 (s, 6H, p-ArCH3), 2.52 (s, 12H, o-ArCH3), 3.07 (s, 48,
OCH2CH2O), 3.12 (s, 12H, OCH3), 3.25 (s, 12H, o-ArCH3), 3.26 (s, 12H, o-ArCH3), 3.33 (s, 8H,
OCH2CH2O), 6.57 (s, 4H, Ar-H), 6.92 (s, 4H, Ar-H), 6.97 (s, 4H, Ar-H). 13C NMR (101 MHz, THF-d8,
298 K): δ21.1 (p-Ar-CH3), 21.1 (p-Ar-CH3), 21.3 (p-Ar-CH3), 27.2 (o-Ar-CH3), 27.9 (o-Ar-CH3),
29.0 (o-Ar-CH3), 58.7 (OCH3), 70.8 (OCH2CH2O), 72.6 (OCH2CH2O), 126.3, 126.5, 127.3, 132.4,
132.5, 141.6, 143.9, 145.8, 146.4, 146.6, 160.8 (Ar-C). 29Si NMR (79.49 MHz, THF-d8, 298 K): δ19.5,
10.0, -55.7. UV/vis (toluene): λmax = 503 nm, 426 nm, 283nm.
Reaction of 5 with Cp*2TiCl2 (Cp* = pentamethylcyclopentadienyl) and (Ph3P)2PdCl2. Dianion 5
(8.4 mg, 5.0 μmol) and Cp*2TiCl2 (2.0 mg, 5.1μmol) were dissolved in C6D6 (0.4 mL) in a NMR tube.
The color of the reaction mixture turned from red to yellow immediately. The formation of 4 (൐95%)
was identified by the 1H and 29
Si NMR spectroscopy. Similarly reaction of 5 with (Ph3P)2PdCl2 in a
NMR tube also resulted in the formation of 4.
Synthesis of 1,2,3,4,5,6-Hexa(2,4,6-trimethylphenyl)-3,6-bis(trimethylsilyl)tricyclo[2.2.0.02,5]-
hexasilane (6). A mixture of 5[K(18-crown-6)THF]2 (0.84 g , 0.50mmol) and chlorotrimethylsilane
(0.15 g, 1.40 mmol) in toluene (20mL) was stirred overnight at -40 ℃, during which time the color
changed from dark red into colorless. The precipitate was allowed to settle and the mother liquor was
separated by filtration. Removal of all volatiles afforded colorless oil, which was washed with
1
n-hexane to give 6 as white solid (80%). Mp: > 300 ℃ (dec). H NMR (400 MHz, C6D6, 298 K): δ
0.17 (s,18H,CH3Si), 1.93 (s, 6H, p-ArCH3), 1.99 (s, 6H, p-ArCH3), 2.13 (s, 6H, p-ArCH3), 2.16 (s, 6H,

S3
 
o-ArCH3), 2.36 (s, 6H, o-ArCH3), 2.43 (s, 6H, o-ArCH3), 2.86 (s, 12H, o-ArCH3), 3.17 (s, 6H,
o-ArCH3), 6.48 (s, 2 H, Ar-H), 6.53 (s, 2H, Ar-H), 6.72 (s, 2 H, Ar-H), 6.86 (s, 2H, Ar-H), 6.90 (s,
13
4H, Ar-H). C NMR (101 MHz, C6D6, 298 K): δ 1.1(CH3Si), 21.0 (p-Ar-CH3), 21.1(p-Ar-CH3), 21.3
(p-Ar-CH3), 25.8 (o-Ar-CH3), 27.5 (o-Ar-CH3), 27.6 (o-Ar-CH3), 28.2 (o-Ar-CH3), 28.3 (o-Ar-CH3),
128.6, 128.8, 128.9, 129.3, 130.4, 133.0, 136.3, 137.5, 138.5, 138.7, 143.9, 144.4, 145.3, 145.9 (Ar-C).
29
Si NMR (79.49 MHz, C6D6, 298 K): δ20.2 , -11.1, -51.7, -69.0. FT-MS (MALDI)：m/z = 1052.4756
[MNa]+. Anal. Calcd for C60H84Si8: C, 69.97; H, 8.22. Found: C, 69.82 H, 8.18.
Synthesis of 1,2,3,4,5,6-hexa(2,4,6-trimethylphenyl)-3,6-bis[dichloro(2,4,6-trimethylphenyl)silyl)
-tricyclo[2.2.0.02,5]hexasilane (7). A mixture of 5[K(18-crown-6)THF]2 (0.84 g, 0.50 mmol) and 2, 4,
6-trimethylphenyltrichloro-silane (0.30 g, 1.20 mmol) in toluene (20 mL) was stirred overnight at
-40℃, during which time the color changed from dark red into colorless. It was filtered, and the filtrate
was pumped to dryness and washed with n-hexane to yield 7 as colorless solid (70%). Mp: > 300 ℃
1
(dec). H NMR (400 MHz, C6D6, 298 K): δ 1.84 (s, 6H, p-ArCH3), 1.93 (s, 6H, p-ArCH3), 1.97 (s, 6H,
p-ArCH3), 2.10 (s, 6H, p-ArCH3), 2.17 (s,6H, o-ArCH3), 2.21 (s, 6H, o-ArCH3), 2.31 (s, 12H,
o-ArCH3), 2.46 (s, 6H, o-ArCH3), 3.01 (s, 6H, o-ArCH3), 3.16 (s, 6H, o-ArCH3), 3.24 (s, 6H,
o-ArCH3),6.48 (s, 2H, Ar-H), 6.51 (s, 2H, Ar-H), 6.54 (s, 4H, Ar-H), 6.58 (s, 2H, Ar-H), 6.63 (s, 2H,
Ar-H), 6.89 (s, 2H, Cl2Si-Ar-H), 6.98 (s, 2H, Cl2Si-Ar-H). 13C NMR (101 MHz, C6D6, 298 K): δ 20.8,
20.989, 21.0, 21.2, 25.8, 25.9, 27.6, 28.7, 30.0, 30.1 (CH3), 128.6, 128.7, 129.0, 129.1, 129.2, 129.3,
130.4, 131.0, 131.6, 135.0, 138.9, 139.1, 139.2, 140.7, 145.2, 145.6, 145.7, 145.8, 146.3, 146.7, 147.1
29
(Ar-C). Si NMR (79.49 MHz, C6D6, 298 K): δ24.7 , 15.9, -59.3, -59.4. FT-MS (MALDI)：m/z =
1101.3751[M-RSiCl2]+. Anal. Calcd for C72H88Cl4Si8: C, 65.51; H, 6.72. Found: C, 65.45 H, 6.67.

X-ray Crystallographic Analysis

All intensity data of 1, 2, 4 and 5 were collected with a Rigaku Saturn 724 CCD diffractometer using
graphite-monochromated Mo Kα radiation (λ = 0.71073 Å) at 113(2) K. The structures were resolved
by direct methodsS3,S4 and refined by full-matrix least-squares on F2. Hydrogen atoms were considered
in calculated positions. All non-hydrogen atoms were refined anisotropically. Crystals of 1, 2, 4 and 5
suitable for X-ray analysis were grown from n-hexane, Et2O, toluene and THF, respectively.
Crystallographic data for 1, 2, 4 and 5 were given in Table S1. Ortep drawings of 1, 2, 4 and 5 are
shown in Figure S1-S4.

Computational Details
All calculations on compounds 2, 3 and 5 were performed with the Gaussian 03 suite of programs,
revision C.02.S5 The structure of 2 was optimized with Density Functional Theory (DFT) with B3LYP
functional and the 6-31G(d, p) basis set, and structures of 3 and 5 were fully optimized with
B3LYP/6-31G+(d,p) level of theory. All computed geometries were verified to be minima by harmonic
frequency calculations (no imaginary frequencies). The optimized geometries of 2, 3, and 5 are shown
29
in Figures S5-S7, respectively. The NMR chemical shifts for 2, 3 and 5 were calculated at the
S6
B97-2/pcSseg-1 level. The SMD solvation model with the relevant solvent (benzene or THF) was
used for these calculations. The chemical shifts were referenced to Me4Si. The calculated and
experimental 29Si NMR chemical shifts are listed in Table S3 for comparison. The calculated atomic
coordinates of 2, 3 and 5opt are summarized in Tables S4-S6, respectively.

S4
 
Table S1. Crystallographic Data for Compounds 1, 2, 4 and 5
1 2 4 5[K(18-crown-6)THF]2
CCDC 1563413 1563386 1563387 1563388
formula C27H34Si3Cl4 C54H68Si6 C54H66Si6,2(C7H8) C54H66Si62-,2(C16H32KO7+),
2(C4H8O)
fw 584.61 885.62 1067.87 1780.86
T (K) 113(2) 113(2) 113(2) 113(2)
space group P21/c P-1 P-1 P21/c
a (Å) 9.7979(10) 12.508(4) 14.367(3) 23.036(5)
b (Å) 29.913(3) 13.417(4) 15.608(3) 19.079(3)
c (Å) 30.341(3) 16.765(4) 16.258(3) 23.557(3)
α (deg.) 90.00 93.629(4) 108.449(3) 90.00
β (deg.) 90.8860(10) 91.851(4) 100.857(4) 108.190(6)
γ (deg.) 90.00 116.420(7) 109.399(11) 90.00
V (Å) 8891.4(15) 2508.8(13) 3081.5(11) 9836(3)
3
Z (Å ) 12 2 2 4
3
dcalcd (g/cm ) 1.310 1.172 1.151 1.203
F(000) 3672.0 952.0 1148.0 3848
GOF 1.042 1.020 1.160 1.052
R1 (I > 2(I)) 0.0426 0.0745 0.0573 0.0819
wR2 (all data) 0.1065 0.2078 0.1829 0.2430

Table S2. Selected Experimental and Calculated Bond Length (Å) for 2 and 5.
2 2opt 5 5opt
Si1Si2 2.347(2) 2.3721 2.423(3) 2.4434

Si1Si4 2.355(3) 2.3959 2.416(2) 2.4200

Si1Si5 2.386(10) 2.4235 2.375(2) 2.4012
Si2Si3 2.355(1) 2.3737 2.405(4) 2.4625
Si3Si4 2.363(5) 2.3948 2.391(7) 2.4525
Si3Si5 2.360(5) 2.3954 2.386(2) 2.4200
Si4Si6 2.329(8) 2.3725 2.436(2) 2.4624
Si5Si6 2.377(4) 2.3923 2.402(4) 2.4428

Table S3. Experimental and Calculated 29Si NMR Chemical Shifts (ppm) for 2, 3 and 5
2 2opt 3 2opt 5 5opt
Si2/Si6 4.4 7.3 45.2 57.8 10.0 31.6
Si1/Si5 -48.0 -40.4 -69.5 -62.5 19.5 35.6
Si3/Si4 -78.7 -76.1 -72.8 -72.1 -55.7 -51.6

S5
 
Table S4. Atomic Coordinates of 2opt Calculated at the B3LYP/6-31G (d, p) Level

Center Atomic Atomic Coordinates(Angstroms)

Number Number Type X Y Z
1 14 0 -0.240818 -0.645386 1.206203
2 14 0 0.201069 -0.657894 -1.206711
3 14 0 1.210959 1.305256 -0.215237
4 14 0 -1.771920 0.571804 -2.013304
5 14 0 1.785158 0.492731 2.015844
6 14 0 -1.153374 1.365398 0.210184
7 6 0 -2.090686 -3.036322 4.242453
8 1 0 -2.134267 -3.005451 5.331784
9 6 0 -2.471311 3.035079 2.288528
10 6 0 -1.392496 -2.014950 3.573495
11 6 0 -5.998136 -1.794883 -2.345341
12 6 0 4.609296 -0.257740 1.331017
13 6 0 0.730622 -1.001986 -4.474943
14 1 0 1.552796 -0.384224 -4.856237
15 1 0 0.025926 -0.339720 -3.969314
16 1 0 0.223987 -1.436526 -5.345043
17 6 0 2.596242 2.890276 -2.316350
18 6 0 -2.369797 1.863669 3.234397
19 1 0 -1.323462 1.653038 3.471917
20 1 0 -2.783187 0.947778 2.799514
21 1 0 -2.899279 2.069366 4.172251
22 6 0 -4.626360 -0.037997 -1.317830
23 6 0 3.525145 -1.733771 2.907305
24 6 0 1.914258 -3.154771 -4.239526
25 1 0 1.948610 -3.136555 -5.329460
26 6 0 -1.972421 -3.058030 1.463344
27 6 0 -5.853118 -0.693510 -1.496781
28 1 0 -6.723592 -0.327559 -0.950307
29 6 0 2.506434 -4.214061 -3.558337
30 6 0 -0.807294 -0.940472 4.468741
31 1 0 -1.602377 -0.284686 4.843853
32 1 0 -0.071775 -0.313698 3.961247
33 1 0 -0.322678 -1.391548 5.343017
34 6 0 2.455543 -4.178371 -2.161831
35 1 0 2.929965 -4.977288 -1.592607
36 6 0 -3.618015 -1.576068 -2.885301
37 6 0 -4.858378 -2.209853 -3.039806

S6
 
 38 1 0 -4.932563 -3.053623 -3.727722
39 6 0 1.270587 -2.095554 -3.574417
40 6 0 -2.016818 -3.149365 -0.043927
41 1 0 -1.031416 -3.348803 -0.476371
42 1 0 -2.379036 -2.222248 -0.491519
43 1 0 -2.687908 -3.955226 -0.359583
44 6 0 -2.048310 4.149941 0.175073
45 6 0 3.167625 -5.360819 -4.290304
46 6 0 2.351357 -2.173213 3.746999
47 1 0 2.620076 -3.014982 4.396648
48 1 0 1.496103 -2.476375 3.134373
49 1 0 2.002428 -1.347025 4.378368
50 6 0 2.378816 1.740552 -3.269155
51 1 0 1.312625 1.611260 -3.477007
52 1 0 2.734474 0.791355 -2.855398
53 1 0 2.894721 1.916595 -4.220540
54 6 0 -2.468331 -2.078451 -3.722793
55 1 0 -2.777178 -2.913893 -4.362701
56 1 0 -1.625407 -2.413920 -3.109658
57 1 0 -2.084173 -1.276001 -4.364037
58 6 0 -7.318249 -2.520285 -2.481592
59 1 0 -7.433458 -3.309054 -1.722909
60 1 0 -7.411129 -3.001806 -3.463020
61 1 0 -8.167071 -1.835131 -2.363124
62 6 0 1.824367 -3.143543 -1.459703
63 6 0 -1.490198 4.227108 -1.228801
64 1 0 -1.894112 3.441525 -1.877051
65 1 0 -0.404036 4.088589 -1.234499
66 1 0 -1.710100 5.202714 -1.677764
67 6 0 -2.657343 -4.055543 2.169414
68 1 0 -3.161170 -4.838494 1.603347
69 6 0 -3.096075 4.200580 2.759568
70 1 0 -3.498726 4.206597 3.772488
71 6 0 -4.612082 1.154228 -0.391795
72 1 0 -5.621306 1.384581 -0.030522
73 1 0 -4.215153 2.048260 -0.886474
74 1 0 -3.972102 0.978044 0.478245
75 6 0 2.286143 4.024829 -0.193936
76 6 0 -2.724803 -4.073922 3.565490
77 6 0 4.654813 0.928946 0.398815
78 1 0 5.675480 1.110444 0.041812
79 1 0 4.297170 1.842655 0.887380
80 1 0 4.011483 0.779638 -0.473832
81 6 0 1.882789 -3.218057 0.047722

S7
 
 82 1 0 0.895345 -3.373241 0.493643
83 1 0 2.284744 -2.299839 0.479617
84 1 0 2.526297 -4.044856 0.366610
85 6 0 -2.680838 5.295259 0.681394
86 1 0 -2.753793 6.174616 0.041462
87 6 0 4.732619 -2.426639 3.067995
88 1 0 4.764368 -3.267890 3.762268
89 6 0 5.802205 -0.971722 1.515967
90 1 0 6.690367 -0.652321 0.968759
91 6 0 3.298130 4.007944 -2.793116
92 1 0 3.675951 3.992217 -3.815474
93 6 0 -3.214129 5.346318 1.971959
94 6 0 4.313416 6.316528 -2.514545
95 1 0 5.381678 6.220628 -2.272439
96 1 0 3.964856 7.256922 -2.071152
97 1 0 4.234930 6.407912 -3.604311
98 6 0 -3.444365 -5.182091 4.301813
99 1 0 -2.863534 -6.115169 4.295653
100 1 0 -4.415359 -5.405255 3.842382
101 1 0 -3.621511 -4.913113 5.349383
102 6 0 5.891873 -2.073583 2.371467
103 6 0 1.741136 4.144299 1.212235
104 1 0 2.095676 3.336284 1.861817
105 1 0 0.648102 4.077106 1.224306
106 1 0 2.027349 5.105004 1.655920
107 6 0 2.992931 5.123449 -0.706982
108 1 0 3.128931 5.997725 -0.070494
109 6 0 3.517846 5.136431 -2.001359
110 6 0 -3.862267 6.605978 2.503436
111 1 0 -4.510983 6.388343 3.359750
112 1 0 -4.471452 7.099361 1.736060
113 1 0 -3.112151 7.336368 2.838577
114 6 0 7.173928 -2.863313 2.513438
115 1 0 7.247653 -3.333364 3.502076
116 1 0 8.055879 -2.224429 2.379705
117 1 0 7.244459 -3.669053 1.767192
118 6 0 1.186509 -2.068189 -2.154206
119 6 0 3.407985 -0.630529 2.007722
120 6 0 -1.295050 -2.004504 2.153942
121 6 0 -1.933450 2.975973 0.977259
122 6 0 -3.445819 -0.473028 -1.994135
123 6 0 2.080845 2.862875 -0.994104
124 1 0 2.558151 -6.274263 -4.245141
125 1 0 4.144859 -5.605275 -3.855367

S8
 
 126 1 0 3.321025 -5.120521 -5.348502
——————————————————————————————————————————————

Table S5. Atomic Coordinates of 3opt Calculated at the B3LYP/6-31G+(d,p) Level

Center Atomic Atomic Coordinates(Angstroms)

Number Number Type X Y Z
      1 14 0 1.822465 0.433393 1.616883
2 14 0 0.281019 -0.851025 -0.983984
3 14 0 0.979414 1.373755 -0.380975
4 14 0 -0.254821 -0.700449 1.371333
5 14 0 -1.807676 0.143610 -1.629139
6 14 0 -1.274368 1.249731 0.421744
7 6 0 1.698198 2.809153 -1.417112
8 6 0 1.300608 -2.247705 -1.813140
9 6 0 2.637671 -2.100509 -2.268056
10 6 0 -3.402038 -0.794513 -2.082277
11 6 0 -2.253061 2.639286 1.282169
12 6 0 3.541835 -0.403276 1.615884
13 6 0 2.432382 5.141872 -1.441733
14 1 0 2.558485 6.085488 -0.915109
15 6 0 2.610458 3.839545 -3.430427
16 1 0 2.877179 3.747941 -4.481582
17 6 0 -1.003094 -1.988644 2.586793
18 6 0 1.882955 4.060336 -0.752734
19 6 0 2.054268 2.723589 -2.786169
20 6 0 3.250790 -3.145617 -2.976584
21 1 0 4.271786 -3.001887 -3.324456
22 6 0 6.166233 -1.529917 1.599384
23 6 0 -1.982336 -4.048975 4.316051
24 6 0 2.817870 5.052247 -2.782791
25 6 0 -0.475641 -2.159140 3.901729
26 6 0 -3.708351 4.758392 2.510126
27 6 0 -2.724687 2.519410 2.615745
28 6 0 -2.087699 -2.820422 2.205681
29 6 0 -4.621680 -0.580622 -1.387077
30 6 0 0.669428 -3.511910 -2.016321
31 6 0 -2.540879 -3.834047 3.059411
32 1 0 -3.366341 -4.461132 2.728632
33 6 0 3.733984 -1.808489 1.704705
34 6 0 5.970580 -0.153377 1.478138

S9
 
 35 1 0 6.835567 0.497927 1.373328
36 6 0 3.526728 -0.911629 -1.976318
37 1 0 4.102933 -0.629350 -2.862896
38 1 0 4.244229 -1.169621 -1.190196
39 1 0 2.982787 -0.034165 -1.634916
40 6 0 4.622818 1.926352 1.338302
41 1 0 5.595706 2.328526 1.043975
42 1 0 4.331419 2.409546 2.275677
43 1 0 3.901057 2.233178 0.574894
44 6 0 4.696400 0.421267 1.485045
45 6 0 -2.532993 3.838554 0.573131
46 6 0 2.606215 -2.818142 1.740017
47 1 0 2.984460 -3.800297 2.036396
48 1 0 2.150733 -2.933555 0.750891
49 1 0 1.809447 -2.556115 2.435194
50 6 0 2.612937 -4.354445 -3.233926
51 6 0 5.033022 -2.334455 1.703157
52 1 0 5.156381 -3.412599 1.776272
53 6 0 1.323820 -4.522719 -2.720671
54 1 0 0.814735 -5.473299 -2.864264
55 6 0 -5.757548 -1.315438 -1.739020
56 1 0 -6.684068 -1.138459 -1.197021
57 6 0 -4.766587 0.452121 -0.288898
58 1 0 -4.449273 1.446217 -0.618041
59 1 0 -4.172874 0.209954 0.598022
60 1 0 -5.809692 0.530104 0.029298
61 6 0 -3.242709 4.868313 1.199484
62 1 0 -3.437259 5.781506 0.641048
63 6 0 -2.115468 4.047887 -0.864666
64 1 0 -1.079427 3.754203 -1.053355
65 1 0 -2.217793 5.098815 -1.148495
66 1 0 -2.734972 3.463790 -1.553430
67 6 0 -2.871189 -2.614308 0.934238
68 1 0 -3.234049 -3.561985 0.526063
69 1 0 -2.293996 -2.120791 0.155286
70 1 0 -3.752654 -1.992782 1.127826
71 6 0 -3.437491 3.574201 3.196481
72 1 0 -3.785441 3.465748 4.221318
73 6 0 -2.479444 1.295310 3.468701
74 1 0 -1.417485 1.183806 3.710258
75 1 0 -2.796835 0.371570 2.976814
76 1 0 -3.023412 1.369974 4.414188
77 6 0 -3.395452 -1.705087 -3.170935
78 6 0 3.438556 6.231021 -3.492097

S10
 
 79 1 0 2.896084 7.157649 -3.276884
80 1 0 3.447721 6.087112 -4.576023
81 1 0 4.475981 6.384512 -3.170086
82 6 0 1.496709 4.281875 0.693455
83 1 0 2.160707 3.756072 1.384878
84 1 0 0.480769 3.940176 0.913343
85 1 0 1.544820 5.345360 0.942573
86 6 0 7.554270 -2.121374 1.632901
87 1 0 7.966656 -2.099782 2.649471
88 1 0 8.243540 -1.561494 0.993259
89 1 0 7.553795 -3.164524 1.303745
90 6 0 -0.967017 -3.180420 4.721173
91 1 0 -0.543283 -3.293164 5.716513
92 6 0 1.860123 1.503578 -3.659227
93 1 0 1.214226 1.748801 -4.507621
94 1 0 1.396060 0.669577 -3.137569
95 1 0 2.818201 1.161600 -4.065410
96 6 0 -4.554872 -2.427190 -3.479613
97 1 0 -4.528655 -3.127951 -4.311430
98 6 0 -2.451690 -5.172045 5.207807
99 1 0 -2.448312 -4.875007 6.261223
100 1 0 -1.796055 -6.047185 5.117233
101 1 0 -3.464042 -5.494367 4.947713
102 6 0 3.281474 -5.445982 -4.033069
103 1 0 3.083747 -6.433980 -3.604750
104 1 0 4.364968 -5.304488 -4.076923
105 1 0 2.909896 -5.462686 -5.065244
106 6 0 -5.742989 -2.259299 -2.769446
107 6 0 -2.203281 -1.878848 -4.088474
108 1 0 -2.246499 -2.841227 -4.606021
109 1 0 -1.242938 -1.825364 -3.569748
110 1 0 -2.192465 -1.089634 -4.848266
111 6 0 0.571890 -1.253895 4.512331
112 1 0 0.720347 -1.506166 5.565537
113 1 0 0.280954 -0.202527 4.466462
114 1 0 1.550119 -1.329363 4.028131
115 6 0 -0.681761 -3.840616 -1.425782
116 1 0 -1.020036 -4.826870 -1.755300
117 1 0 -1.456240 -3.122119 -1.702718
118 1 0 -0.633602 -3.858216 -0.331362
119 6 0 -6.973398 -3.069817 -3.097379
120 1 0 -7.064125 -3.937168 -2.431363
121 1 0 -6.942609 -3.447881 -4.123208
122 1 0 -7.885903 -2.476996 -2.979963

S11
 
 123 6 0 -4.500534 5.871090 3.152640
124 1 0 -5.568419 5.784032 2.915452
125 1 0 -4.170429 6.852721 2.799282
126 1 0 -4.406778 5.852017 4.242360
127 17 0 1.830106 1.759314 3.308570
128 17 0 -1.583870 1.463916 -3.304182
—————————————————————————————————————————————

Table S6. Atomic Coordinates of 5opt Calculated at the B3LYP/6-31+G(d,p) Level

Center Atomic Atomic Coordinates(Angstroms)

Number Number Type X Y Z

1 14 0 -0.217588 -0.636889 1.210490

2 14 0 0.210283 -0.643374 -1.204362
3 14 0 1.186087 1.337953 -0.215160
4 14 0 -1.785214 0.551024 -2.013619
5 14 0 1.787412 0.544190 2.016152
6 14 0 -1.176504 1.348838 0.213546
7 6 0 -1.967455 -3.097533 4.248111
8 1 0 -1.998537 -3.078965 5.337885
9 6 0 -2.528214 2.971192 2.306298
10 6 0 -1.311617 -2.049938 3.581281
11 6 0 -5.956730 -1.909325 -2.326565
12 6 0 4.619668 -0.154987 1.312118
13 6 0 0.742602 -0.987482 -4.471515
14 1 0 1.557243 -0.353474 -4.841414
15 1 0 0.021427 -0.340532 -3.969144
16 1 0 0.255090 -1.425001 -5.350663
17 6 0 2.540289 2.941104 -2.322024
18 6 0 -2.375884 1.804633 3.250637
19 1 0 -1.320596 1.635068 3.482055
20 1 0 -2.752714 0.872449 2.818364
21 1 0 -2.907552 1.987684 4.191715
22 6 0 -4.623249 -0.124614 -1.305438
23 6 0 3.570302 -1.661521 2.879897
24 6 0 1.936138 -3.132018 -4.233435
25 1 0 1.966491 -3.118359 -5.323301
26 6 0 -1.889337 -3.088877 1.470247

S12
 
 27 6 0 -5.832912 -0.808276 -1.477336
28 1 0 -6.707262 -0.468429 -0.920636
29 6 0 2.537776 -4.183317 -3.551296
30 6 0 -0.755103 -0.962671 4.478125
31 1 0 -1.564668 -0.321142 4.846287
32 1 0 -0.028994 -0.323090 3.973325
33 1 0 -0.270490 -1.400902 5.358536
34 6 0 2.494115 -4.142451 -2.156482
35 1 0 2.975664 -4.936778 -1.587334
36 6 0 -3.587899 -1.638280 -2.876116
37 6 0 -4.811550 -2.301157 -3.021734
38 1 0 -4.868065 -3.151622 -3.702667
39 6 0 1.290090 -2.075880 -3.570565
40 6 0 -1.957999 -3.163331 -0.036605
41 1 0 -0.978677 -3.347495 -0.489381
42 1 0 -2.335832 -2.234694 -0.467397
43 1 0 -2.626875 -3.971039 -0.351568
44 6 0 -2.152200 4.105590 0.196080
45 6 0 3.200187 -5.328296 -4.281877
46 6 0 2.410393 -2.127590 3.723739
47 1 0 2.697796 -2.965248 4.370182
48 1 0 1.557392 -2.446045 3.116026
49 1 0 2.046641 -1.311848 4.359546
50 6 0 2.348361 1.782643 -3.269023
51 1 0 1.286138 1.634803 -3.484049
52 1 0 2.713048 0.841137 -2.846766
53 1 0 2.868525 1.959229 -4.217749
54 6 0 -2.429480 -2.121920 -3.711996
55 1 0 -2.722864 -2.960929 -4.353979
56 1 0 -1.581340 -2.444341 -3.099605
57 1 0 -2.056056 -1.314021 -4.352133
58 6 0 -7.278831 -2.615978 -2.516689
59 1 0 -7.880633 -2.596707 -1.600073
60 1 0 -7.135414 -3.666001 -2.798213
61 1 0 -7.890213 -2.154796 -3.307295
62 6 0 1.860625 -3.110699 -1.455632
63 6 0 -1.597725 4.208792 -1.207142
64 1 0 -1.967627 3.407558 -1.856409
65 1 0 -0.506944 4.114583 -1.211890
66 1 0 -1.856352 5.175164 -1.654586
67 6 0 -2.532478 -4.111952 2.174978
68 1 0 -3.020418 -4.904475 1.608795
69 6 0 -3.193921 4.109458 2.780651
70 1 0 -3.593618 4.098854 3.794478

S13
 
 71 6 0 -4.630295 1.060590 -0.371525
72 1 0 -5.641602 1.267982 -0.002872
73 1 0 -4.255124 1.966455 -0.860789
74 1 0 -3.981541 0.894982 0.494009
75 6 0 2.200767 4.079913 -0.208061
76 6 0 -2.577772 -4.146376 3.569938
77 6 0 4.641015 1.039311 0.390031
78 1 0 5.656401 1.243966 0.031097
79 1 0 4.267192 1.942788 0.884717
80 1 0 3.998357 0.885905 -0.482237
81 6 0 1.930353 -3.178622 0.051384
82 1 0 0.949772 -3.350411 0.506240
83 1 0 2.318179 -2.251741 0.477099
84 1 0 2.591354 -3.991545 0.369598
85 6 0 -2.824213 5.223767 0.706996
86 1 0 -2.931333 6.102030 0.070729
87 6 0 4.787555 -2.336161 3.024598
88 1 0 4.838113 -3.182983 3.710524
89 6 0 5.823124 -0.849942 1.483362
90 1 0 6.702904 -0.511358 0.934584
91 6 0 3.220479 4.067865 -2.801601
92 1 0 3.603159 4.054252 -3.821967
93 6 0 -3.356299 5.250418 1.996870
94 6 0 4.187761 6.394591 -2.533294
95 1 0 5.262463 6.310381 -2.317375
96 1 0 3.841530 7.327416 -2.073773
97 1 0 4.086930 6.497585 -3.619811
98 6 0 -3.251310 -5.282125 4.304744
99 1 0 -2.641188 -6.196055 4.290390
100 1 0 -4.216885 -5.538664 3.852382
101 1 0 -3.430055 -5.027302 5.355052
102 6 0 5.934805 -1.957912 2.325063
103 6 0 1.648779 4.196999 1.195148
104 1 0 2.008058 3.393326 1.847398
105 1 0 0.556713 4.118027 1.201676
106 1 0 1.921687 5.161431 1.638309
107 6 0 2.886932 5.187508 -0.724731
108 1 0 3.005866 6.067297 -0.092853
109 6 0 3.414862 5.203230 -2.015877
110 6 0 -4.050634 6.481498 2.532607
111 1 0 -4.715974 6.233574 3.367102
112 1 0 -4.651511 6.974210 1.759064
113 1 0 -3.332864 7.227613 2.901894
114 6 0 7.230148 -2.724725 2.454828

S14
 
 115 1 0 7.324870 -3.191045 3.443044
116 1 0 8.100255 -2.073188 2.308848
117 1 0 7.310681 -3.532943 1.712664
118 6 0 1.211674 -2.043542 -2.150427
119 6 0 3.429265 -0.552627 1.991744
120 6 0 -1.231811 -2.024357 2.161131
121 6 0 -1.995053 2.933596 0.992656
122 6 0 -3.437590 -0.529712 -1.989301
123 6 0 2.021414 2.909982 -1.001716
124 1 0 2.579485 -6.235086 -4.267376
125 1 0 4.161458 -5.594974 -3.826272
126 1 0 3.384740 -5.077829 -5.332238

S15
 
Figure S1. ORTEP drawing of 1 at 50% ellipsoid probability. Hydrogen atoms were omitted for clarity.
Selected bond lengths (Å) and angles (): Si1Si2 2.367(8), Si2Si3 2.376(8), Si1Cl1 2.079 (8),
Si1Cl2 2.075(7), Si3Cl3 2.059 (8), Si3Cl4 2.085(9), Si2H2 1.40(2); Si1Si2Si3 104.46(3).

Figure S2. ORTEP drawing of 2 at 50% ellipsoid probability. Hydrogen atoms except those on the
silicon atoms were omitted for clarity. Selected bond lengths (Å) and angles (): Si1Si2 2.347(2),
Si1Si4 2.355(3), Si1Si5 2.386(10),Si2Si3 2.335 (1), Si3Si4 2.363(5), Si3Si5 2.360(5), Si4Si6
2.329(8), Si5Si6 2.377(4); Si4Si1Si2 89.07(6) , Si5Si1Si2 91.25(5), Si5Si1Si4 75.27(6),
Si3Si2Si1 76.85(5), Si4Si3Si2 89.16(5), Si5Si3Si2 92.21(6), Si5Si3Si4 75.60(5),
Si1Si4Si6 97.46(6), Si3Si4Si1 76.16(5), Si3Si4Si6 84.94(5), Si1Si5Si3 75.62(5),
Si1Si5Si6 95.32 (5), Si3Si5Si6 83.94(5), Si5Si6Si4 75.92(5).

S16
 
Figure S3. ORTEP drawing of 4 at 50% ellipsoid probability. Hydrogen atoms and toluene molecules
were omitted for clarity. Selected bond lengths (Å) and angles (): Si1Si6 2.356(8), Si1Si5 2.361(9),
Si1Si3 2.364(8), Si2Si6 2.356(9), Si2Si4 2.369(9), Si2Si5 2.371(8), Si3Si4 2.362(9), Si3Si6
2.363(8), Si4Si5 2.352(8); Si6Si1Si5 89.98(3), Si6Si1Si3 60.08(3), Si5Si1Si3 89.13(4),
Si6Si2Si4 90.06(3), Si6Si2Si5 89.73(3), Si4Si2Si5 59.51(3), Si4Si3Si6 90.09(3),
Si4Si3Si1 90.58(3), Si6Si3Si1 59.79(3), Si5Si4Si3 89.40(4), Si5Si4Si2 60.29(3),
Si3Si4Si2 89.79(3), Si4Si5Si1 90.89(4), Si4Si5Si2 60.20(3), Si1Si5Si2 89.90(3),
Si1Si6Si2 90.38(3), Si1Si6Si3 60.13(3), Si2Si6Si3 90.06(3).

Figure S4. ORTEP drawing of 5 at 50% ellipsoid probability. Hydrogen atoms and THF molecules
were omitted for clarity. Selected bond lengths (Å) and angles (): Si1Si2 2.423(3), Si1Si4 2.416(2),
Si1Si5 2.375(2),Si2Si3 2.405(4), Si3Si4 2.391(7), Si3Si5 2.386(2), Si4Si6 2.436(2), Si5Si6
2.402(4); Si4Si1Si2 101.36(7), Si5Si1Si2 92.28(7), Si5Si1Si4 71.10(6), Si3Si2Si1 70.28(6),
Si4Si3Si2 102.61(7), Si5Si3Si2 92.45(7), Si5Si3Si4 71.34(6), Si1Si4Si6 101.16(7),
Si3Si4Si1 70.61(6), Si3Si4Si6 91.21(7) , Si1Si5Si3 71.42(6), Si1Si5Si6 103.41(8),
Si3Si5Si6 92.21(7), Si5Si6Si4 70.31(6).

S17
 
Figure S5. Optimized geometry of 2. Selected computed bond lengths (Ǻ) and angles (): Si1Si2
2.3721, Si1Si4 2.3959, Si1Si5 2.4235,Si2Si3 2.3737, Si3Si4 2.3948,Si3Si5 2.3954, Si4Si6
2.3725, Si5Si6 2.3923; Si4Si1Si2 90.930 , Si5Si1Si2 90.207, Si5Si1Si4 75.071, Si3Si2Si1
76.693, Si4Si3Si2 90.920, Si5Si3Si2 90.858, Si5Si3Si4 75.612, Si1Si4Si6 95.787,
Si3Si4Si1 75.846, Si3Si4Si6 86.591, Si1Si5Si3 75.323, Si1Si5Si6 94.548, Si3Si5Si6
86.134, Si5Si6Si4 76.086 .

Figure S6. Optimized geometry of 3. Selected computed bond lengths (Ǻ) and angles (): Si1Si2
2.3793, Si1Si4 2.3968, Si1Si5 2.4202,Si2Si3 2.3636, Si3Si4 2.3957,Si3Si5 2.4085, Si4Si6
2.3904, Si5Si6 2.4017; Si4Si1Si2 91.405 , Si5Si1Si2 86.376, Si5Si1Si4 76.068, Si3Si2Si1
77.933, Si4Si3Si2 91.819, Si5Si3Si2 86.993, Si5Si3Si4 76.307, Si1Si4Si6 93.343,
Si3Si4Si1 76.979, Si3Si4Si6 96.926, Si1Si5Si3 76.295, Si1Si5Si6 92.471, Si3Si5Si6
86.382, Si5Si6Si4 76.534 .

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Figure S7. Optimized geometry of 5. Selected computed bond lengths (Ǻ) and angles (): Si1Si2
2.4434, Si1Si4 2.4200, Si1Si5 2.4012, Si2Si3 2.4625, Si3Si4 2.4525, Si3Si5 2.4200, Si4Si6
2.4624, Si5Si6 2.4428; Si4Si1Si2 101.920, Si5Si1Si2 94.622, Si5Si1Si4 71.334, Si3Si2Si1
69.920, Si4Si3Si2 100.449, Si5Si3Si2 93.661, Si5Si3Si4 70.468, Si1Si4Si6 93.668,
Si3Si4Si1 70.470, Si3Si4Si6 100.424, Si1Si5Si3 71.335, Si1Si5Si6 94.641, Si3Si5Si6
101.908, Si5Si6Si4 69.931.

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