Titanium Catalyzed [4+2] and [6+2] Cycloadditions
1727
Bis(2-trimethylsilylcyclohexa-1,4-dien-1-yl) (1)
Butadiene (1.6 ml, 18.3 mmol) was applied in the above experiment. The crude product (1.4 g) con-
tained according to GC analysis 77% of 1 and 21% of a mixture of cis,trans,trans- and
trans,trans,trans-1,5,9-cyclododecatrienes and traces of unidentified compounds. The cyclododeca-
trienes were removed by vacuum distillation at 100 °C. The distillation at higher temperatures (100–
140°C) afforded a nearly colourless 1 of 99% purity. Yield 0.8 g (52% related to BSD). The
1
compound was identified on the basis of MS, H and 13C NMR spectra. IR spectrum (neat): 3 019 m,
2 948 s, 2 888 m, 2 866 m, 2 843 m, 2 803 m, 1 667 m, 1 592 m, 1 445 w, 1 420 s, 1 400 m, 1 246 vs,
1 168 vw, 1 090 m, 1 012 m, 908 m, 868 s, 835 vs, 755 s, 729 w, 685 m, 663 s, 609 w. Mass
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spectrum, m/z (%): 302 (M+, 2); 211 (7); 197 (7); 195 (12); 160 (7); 159 (13); 155 (29); 154 (34);
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135 (5); 74 (8); 73 (100); 59 (14); 45 (19). H NMR spectrum (CDCl3): 0.08 s, 9 H (TMS); 2.54 m,
1 H (H-6u); 2.71 m, 2 H (H-3); 2.83 m, 1 H (H-6d); 5.71 m, 1 H (H-5); 5.72 m, 1 H (H-4). 13C NMR
spectrum: –0.30 q, 3 C (TMS); 28.90 t (C-3); 32.37 t (C-6); 123.81 d (C-5); 128.69 d (C-4); 127.58 s
(C-2); 147.39 s (C-1).
2,2′-Bis(trimethylsilyl)biphenyl (2)
Compound 1 (1.1 g) was degassed in an ampoule (200 ml) and this was sealed out. The ampoule was
heated to 250 °C for 15 h and then was opened to air (Attention: do not use flame as the ampoule
contains hydrogen). The yellowish liquid was distilled in vacuo to give colourless 2. GC-MS analysis
revealed the presence of 1 to be less than 0.5%. Yield 0.9 g (82%). IR spectrum (neat): 3 047 m, 2 944 s,
2 892 m, 1 920 w, 1 853 vw, 1 814 vw, 1 580 m, 1 449 m, 1 416 s, 1 306 vw, 1 247 vs, 1 119 s, 1 090 m,
1073 w, 1 042 w, 999 w, 843 sh, 833 vs, 770 sh, 754 s, 727 s, 686 m, 619 m, 557 w, 465 m. Mass
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spectrum, m/z (%): 298 (M+, 6); 224 (12); 196 (19); 195 (100); 165 (17); 74 (7); 73 (81); 45 (16).
1H NMR spectrum (CDCl3): 0.04 s, 18 H (2 × SiMe3); 7.187 m, 2 H; 7.355 m, 4 H; 7.609 m, 2 H.
13C NMR spectrum: 0.35 q, 6 C (2 × SiMe3); 126.39 d, 2 C; 127.69 d, 2 C; 129.89 d, 2 C; 134.29 d,
2 C; 138.83 s, 2 C (C-2, C-2’); 149.90 s, 2 C (C-1, C-1’). The NMR and mass spectra are in agree-
ment with ref.18.
7-Trimethylsilyl-8-trimethylsilylethynylbicyclo[4.2.1]nona-2,4-diene (3)
1,3,5-Cycloheptatriene (1 ml, 9.6 mmol) was applied in the general procedure described above. The
isolated crude product (1.4 g) contained, according to GC analysis, 3 (91%), dimers of CHT 4 and 5
(6%) and traces of more volatile unidentified by-products (3%). The crude product was distilled
under dynamic vacuum (ca 1 Pa) with the temperature rising up to 140 °C. The first 6 drops were
separated. The main fraction (0.9 g) contained 3 97% and 4 (2%) and 5 (1%). Yield of 3 was ca 60%
related to BSD. This fraction was further distilled in vacuo, and the middle fraction (0.3 g) contained
3 in 99% purity. This was used for the structure identification by NMR spectroscopy. IR spectrum
(neat): 3 013 m, 2 951 s, 2 930 sh, 2 893 m, 2 133 s, 1 532 w, 1 438 w, 1 403 m, 1 380 m, 1 313 m,
1 285 vw, 1 246 vs, 1 213 vw, 1 177 vw, 1 137 m, 1 073 w, 1 050 vw, 1 024 m, 1 004 w, 942 m,
896 w, 873 s, 859 sh, 837 vs, 755 s, 721 s, 698 m, 660 vw, 627 m, 613 m, 577 vw, 545 w, 524 w,
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489 m, 461 vw, 430 w. Mass spectrum, m/z (%): 286 (M+, 17); 271 (5); 213 (5); 212 (6); 199 (5);
198 (23); 197 (31); 184 (5); 183 (24); 181 (5); 179 (9); 155 (8); 145 (5); 121 (5); 116 (7); 107 (5);
1
97 (10); 93 (5); 92 (27); 91 (33); 83 (7); 79 (5); 74 (9); 73 (100); 59 (9); 45 (18); 43 (10). H NMR
spectrum (CDCl3): 0.18 s, 9 H (TMS, C-11); 0.19 s, 9 H (TMS, C-7); 1.50 d, 1 H, J = 11.6 (H-9
endo); 2.08 m, 1 H (H-9 exo); 3.21 dd, 1 H, J = 7.5, 6.7 (H-6); 3.34 dd, 1 H, J = 7.6, 6.9 (H-1); 5.87 ddd,
1 H, J = 11.0, 7.4, 1.2 (H-4), 5.89 ddd, 1 H, J = 11.0, 7.4, 1.2 (H-3); 6.07 dddd, 1 H, J = 11.0, 7.5,
1.2, 1.1, 1.1 (H-5); 6.17 dddd, 1 H, J = 11.0, 7.6, 1.2, 1.2, 1.1 (H-2). 13C NMR spectrum: –0.67 q,
Collect. Czech. Chem. Commun. (Vol. 61) (1996)