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-
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0347353330
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-
note
-
This comparison should be made with reservation, since our experiments measured spin-susceptibility only and not total susceptibility.
-
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-
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38
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0035366947
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42
-
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0347983660
-
-
note
-
We note however, that a trace amount of HBr cannot initiate the SS polymerization of DBEDOT at room temperature, ruling out the possible acid catalysis of the polymerization.
-
-
-
-
45
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0004133516
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All calculations used the GAUSSIAN 98 series of programs, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb. M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Rega, N.; Salvador, P.; Dannenberg, J. J.; Malick, D. K. ; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G. Liashenko, A. Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham. M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 11.4; Gaussian, Inc.: Pittsburgh, PA. 2002.
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Gaussian 98, Revision A. 11.4
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Trucks, G.W.2
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Robb, M.A.5
Cheeseman, J.R.6
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Salvador, P.31
Dannenberg, J.J.32
Malick, D.K.33
Rabuck, A.D.34
Raghavachari, K.35
Foresman, J.B.36
Cioslowski, J.37
Ortiz, J.V.38
Baboul, A.G.39
Stefanov, B.B.40
Liu, G.41
Liashenko, A.42
Piskorz, P.43
Komaromi, I.44
Gomperts, R.45
Martin, R.L.46
Fox, D.J.47
Keith, T.48
Al-Laham, M.A.49
Peng, C.Y.50
Nanayakkara, A.51
Challacombe, M.52
Gill, P.M.W.53
Johnson, B.54
Chen, W.55
Wong, M.W.56
Andres, J.L.57
Gonzalez, C.58
Head-Gordon, M.59
Replogle, E.S.60
Pople, J.A.61
more..
-
46
-
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0347353331
-
-
note
-
All optimized structures were found to be minima by frequency analysis.
-
-
-
-
47
-
-
0346722917
-
-
note
-
In addition, our calculations show that the "dimer" of DBEDOT has coplanar thiophene rings, in contrast to dibromobisthiophene, which has a twist angle of 21°.
-
-
-
-
49
-
-
0347983661
-
-
note
-
The stack axis is parallel to the crystallographic b axis for DBEDOT and DIEDOT, and to the a axis for DCEDOT.
-
-
-
-
50
-
-
0347983659
-
-
note
-
DBEDOT: shortest S⋯S is 3.56 Å (double vdW radius 3.6 Å), S⋯Br is 3.62 Å (sum of vdW radii 3.65 Å), O⋯H are 2.47, 2.62, and 2.69 Å (sum of vdW radii 2.9 A). DIEDOT shortest S⋯S is 3.49 Å (double vdW radius 3.6 A), S⋯I is 3.81 Å (sum of vdW radii 3.86 A), O⋯H are 2.46 and 2.60 Å.
-
-
-
-
51
-
-
0346092301
-
-
note
-
This structure consists of two unequivalent DBEDOT molecules, belonging to different rows.
-
-
-
-
52
-
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0347353329
-
-
note
-
The greenish shading of the flexible substrate in Figure 14 is due to bromination of the upper layer of commercial ink-jet transparency used in this experiment with excess of bromine (gives yellow color).
-
-
-
-
53
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0000308309
-
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Peersen, O. B.; Wu, X.; Kustanovich, I.; Smith, S. O. J. Magn. Reson. Ser. A 1993, 104, 334.
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(1993)
J. Magn. Reson. Ser. A
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, pp. 334
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Peersen, O.B.1
Wu, X.2
Kustanovich, I.3
Smith, S.O.4
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