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Ion-molecule reactions studied by nuclear decay technique. Tritiated naphthylium ions
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31
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78449276536
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We can report that in Ref. the reverse ordering was found: "calculations at the B3LYP/6-311G(d,p) in vacuo give the triplet as the most stable structure, with the singlet lying only 1.1 kcal mol-1 higher in energy."
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We can report that in Ref. the reverse ordering was found: "calculations at the B3LYP/6-311G(d,p) in vacuo give the triplet as the most stable structure, with the singlet lying only 1.1 kcal mol-1 higher in energy."
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32
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78449309571
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We report here some cc-pvTZ energy differences. Starting from naphthylium in the triplet state, 1 is at -28.3 kcal mol-1 and the barrier for H migration (1-2) is +6.3 kcal mol-1 above the reactants. The C-C bond formation (2-3) from 2 (-32.9 kcal mol-1) is located at +7.9 kcal mol-1 and leads to the intermediate 3 (-2.5 kcal mol-1 with respect to the reactants). Both H migrations form 3 (3-4a and 3-4) have energy barriers above the reactants: +25.6 and +13.8 kcal mol-1, respectively
-
We report here some cc-pvTZ energy differences. Starting from naphthylium in the triplet state, 1 is at -28.3 kcal mol-1 and the barrier for H migration (1-2) is +6.3 kcal mol-1 above the reactants. The C-C bond formation (2-3) from 2 (-32.9 kcal mol-1) is located at +7.9 kcal mol-1 and leads to the intermediate 3 (-2.5 kcal mol-1 with respect to the reactants). Both H migrations form 3 (3-4a and 3-4) have energy barriers above the reactants: +25.6 and +13.8 kcal mol-1, respectively.
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33
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78449287294
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See supplementary material at E-JCPSA6-133-071040 for M06-2X/cc-pvTZ optimized structures (cartesian coordinates) of reactants, products, transition structures, and intermediates, and their M06-2X/CBS//M06-2X/cc-pvTZ energies
-
See supplementary material at http://dx.doi.org/10.1063/1.3505553 E-JCPSA6-133-071040 for M06-2X/cc-pvTZ optimized structures (cartesian coordinates) of reactants, products, transition structures, and intermediates, and their M06-2X/CBS//M06-2X/cc-pvTZ energies.
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34
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78449288747
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Such losses can take place from a large number of structures. Just as an example, we report that H loss from any of the 1- 1IV isomers depicted in Scheme leads to a dissociation limit located at -9.6 kcal mol-1 with respect to the reagents. In accord with the experimental data (Table), it appears to be in competition with methyl loss
-
Such losses can take place from a large number of structures. Just as an example, we report that H loss from any of the 1- 1IV isomers depicted in Scheme leads to a dissociation limit located at -9.6 kcal mol-1 with respect to the reagents. In accord with the experimental data (Table), it appears to be in competition with methyl loss.
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0242666224
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36
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Rosi, M.7
Sgamellotti, A.8
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37
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78449284980
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C 13 contributions of peaks at m/z=m on peaks at m/z=m+1 in the clusters corresponding to C15 (H,D) n+ (n=9-11) amounts to 5.35%
-
C 13 contributions of peaks at m/z=m on peaks at m/z=m+1 in the clusters corresponding to C15 (H,D) n+ (n=9-11) amounts to 5.35%.
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