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These findings are confirmed by calculations at several additional levels of theory: neither the improvement of electron correlation nor the combination with larger (or smaller) basis sets led to the localization of the missing transition state and zwitterion. However, gas phase calculations at the HF/6-31G(d) level yield these structures, which are also found when including a simulated solvent field in DFT optimizations.
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These findings are confirmed by calculations at several additional levels of theory: neither the improvement of electron correlation nor the combination with larger (or smaller) basis sets led to the localization of the missing transition state and zwitterion. However, gas phase calculations at the HF/6-31G(d) level yield these structures, which are also found when including a simulated solvent field in DFT optimizations.
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84962337438
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21 could not be located at various levels of theory.
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21 could not be located at various levels of theory.
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33
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34547291631
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and references therein
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0000561658
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n,-ArN=C(OMe)CH=C=O), most dramatically with pentafluorophenyl
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n,-ArN=C(OMe)CH=C=O), most dramatically with pentafluorophenyl
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38
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84962413881
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(Fulloon, B. E PhD. Thesis, The University of Queensland, Brisbane, 1997,).
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(Fulloon, B. E PhD. Thesis, The University of Queensland, Brisbane, 1997,).
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40
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84962446241
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Only the most consistent data, i.e, similar geometrical arrangement, number of coordinations and a complete (reactant to product) sequence, is presented herein. They represent also the pathways that possess the lowest overall energy. There are individual structures that lie lower in energy than the respective ones presented but no connection to the overall process could be found
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Only the most consistent data, i.e., similar geometrical arrangement, number of coordinations and a complete (reactant to product) sequence, is presented herein. They represent also the pathways that possess the lowest overall energy. There are individual structures that lie lower in energy than the respective ones presented but no connection to the overall process could be found.
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41
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84962391691
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For the complete mechanism, only the initial addition to a double bond is important and subsequent hydrogen relay is not For each of these first transition states, only two different structures could be located and the one presented is significantly lower in energy
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For the complete mechanism, only the initial addition to a double bond is important and subsequent hydrogen relay is not For each of these first transition states, only two different structures could be located and the one presented is significantly lower in energy.
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