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more..
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11
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3142574094
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note
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In the dimer, there is only one chiral center. Nevertheless, using the appropriate starting geometries, one can mimic the iso- and syndiotactic configurations.
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12
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3142540107
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note
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These values are based on MP2/6-311G* calculations.
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13
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3142533885
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note
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These minima are referred to as HTT in the following for helical-trans-transoid.
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14
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3142529797
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note
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iBu-PPB chains with the HEL(A+) or HEL(B-) conformation could be obtained. Numerous procedures have been tested in order to optimize these compounds. However, in every case, the mnolecules go back to HEL(A-) or HEL(B+). Subsequently, no minimum in the potential energy surface corresponding to HEL(A+) and HEL-(B-) could be identified.
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15
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3142648338
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note
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The distances between the Ph groups are close to 3.5 Å and the rings are almost perfectly parallel (deviation is only ∼10°), which is the frame of a typical π-π interaction.
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16
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3142614492
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note
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However, as we consider dimers, this might be a chain-end effect.
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17
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3142612298
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note
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A striking exception is HTT(A) vs HTT(B) of Me-PPB.
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18
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0041707915
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Jaska, C. A.; Temple, K.; Lough, A. J.; Manners, I. J. Am. Chem. Soc. 2003, 125, 9424-9434.
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19
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3142644202
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note
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Based on MP2/6-31+G*//MP2/6-31G* calculations.
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20
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0003067046
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