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1842461615
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a = 12.3 kcal/mol) at 30 °C (l = 2.0).
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1842618338
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a = 15.74.
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1842513785
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note
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To the best of our knowledge, the only other thermodynamic data for such a process is δH = -42.1 kcal/mol for the 1,2-H shift at methylchlorocarbene to give vinyl chloride in heptane at 295 K, determined using photoacoustic calorimetry.
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0000779653
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1842618334
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a = 2.68 for the thiazolium cation in water at 25 °C.
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1842566201
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note
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o = +14.4 kcal/mol has been computed at the B3LYP/6-31G(d)//B3LYP/6-31G(d) level.
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72
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73
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1842618336
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note
-
Calculated as the difference in the energy changes for the 1,2-H shift at the two carbenes computed at the MP4/6-311G(d,p)//MP2/6-31IG(d,p)//MP2/6-31G(d) level.
-
-
-
-
74
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1842618337
-
-
note
-
At the B3LYP/6-31G* level the 1,3-dimethylimidazol-2-yl carbene and the corresponding saturated 1,3-dimethylimidazolin-2-yl carbene are computed to have identical proton affinities of 266.0 kcal/mol.
-
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76
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37049080718
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1842566200
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-
note
-
a = 8.5 kcal/mol).
-
-
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