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43
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0242392292
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note
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(a) Hybrid density functional methods with the 6-31G* base have been used previously for calculations on neutral and radical cations of hetorocycles containing sulphur atoms and on extended TTF and found to give a good qualitative description of properties. For example, see ref 21b,c.
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44
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0242475609
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note
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See the simulation in the Supporting Information exemplifying this effect.
-
-
-
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52
-
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0242644036
-
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note
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26b.c None of these situations correspond to our experimental measurements.
-
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53
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0242559373
-
-
note
-
p/∂ log). This point was checked with numerical simulations (Digisim 3.1).
-
-
-
-
60
-
-
0242559372
-
-
note
-
2e-.
-
-
-
-
61
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0242559371
-
-
note
-
Conformations of charged species in the presence of a solvent can be slightly modified from the optimization made in gas phase. This approach was chosen as a compromise between calculation time and precision because optimizations in the presence of solvent would have required unrealistic calculations times.
-
-
-
-
62
-
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0242392289
-
-
note
-
12 for a comparison inside the same family of TTF molecules, the differences of thermal and ZPE corrections among the neutral, radical cation, and dication corresponding to the disproportionation reactions are small and can be negligible for the analysis of the general trend.
-
-
-
-
63
-
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0242475608
-
-
note
-
12 compounds because of the too large molecule size.
-
-
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