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0142109793
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note
-
d) the C-N=N angle obtained by our PM3 calculations for cis-p-azodibenzoic acid (126.9°), cis-o-bis(methoxy)-p-azodibenzoic acid (127.2°), cis-o-bis(decyloxy)-p-azodibenzoic acid (127.8°) agrees with experimental X-ray results for o-substituted cis-azobenzene (126.4°) (see ref. [20]). The details of these calculations will be published elsewhere.
-
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39
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0142046324
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note
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See Supporting Information.
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40
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0142046325
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note
-
Similar PM3 calculations were performed on hydrogen-bonded isophthalic acid aggregates. These theoretical studies agree with experimental evidence, showing that the unsubstituted isophthalic acid form tapes instead of rosettes (see ref. [3a,b]), thus validating our predictions.
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41
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0142078203
-
-
note
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Attempts to form cyclic cis-azodibenzoic acid trimers by using PM3 only yielded the open aggregates. A triangle was obtained from HF/STO-3G monomers, which were then assembled to form the desired structure, then optimized using PM3. This optimization gave a triangle with bent hydrogen-bonds, which were weaker than in the larger macrocycles and in the open aggregates.
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42
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0029905919
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0142014487
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note
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a) When the diffraction pattern of trans-1 was substracted from the diffraction pattern of cis-2, the main diffraction peak appeared as one single peak. The peaks at 14.0, 24.0, 25.7 and 27.0° correspond to Bragg spacings of 0.73, 0.43, 0.40, and 0.38 nm, respectively. These dimensions may be related to the distance between two stacked cyclic tetramers of cis-2;
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62
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0142014485
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note
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This diameter was estimated from the PM3 optimized structure of the cis-azodibenzoic acid tetramer (Ø = 2.31 nm) onto which were super-imposed four optimized decyloxy-substituted monomers. The distance between two opposite chain-ends was measured directly. See Supporting Information.
-
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-
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64
-
-
0142014481
-
-
note
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-1), the VPO data points lie slightly below the regression curves, suggesting the preponderance of monomeric species in such dilute solutions (See Supporting Information). However, at higher concentrations, the results are consistent with supramolecular tetramers.
-
-
-
-
65
-
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0142014486
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-
note
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+ calculations show that the orientation of the aromatic rings in the macrocycle and the position of the alkoxy chains can favor the efficient stacking of these tetrameric macrocycles into rod-like morphologies. The details of these calculations will be published elsewhere.
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66
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0142078202
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note
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See Experimental Section for details.
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