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Unpublished results, cited in ref 11
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Böhland, T. Unpublished results, cited in ref 11.
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-
Triplet carbenes: diphenylcarbene and cyclohexadienylidene; Singlet carbenes: phenyl chlorocarbene and p-nitrophenyl chlorocarbene.
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33751012452
-
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note
-
The calculations reported in ref 19 were performed using HF and CISD 3-21G+d+sp and D95+d+sp wave functions.
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23
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27
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0011626745
-
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note
-
Detailed geometry and energy data for the species considered are available as supporting material.
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29
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36549104575
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Experimental methylene S-T gap is 9 kcal/mol; see Leopold, D. G.; Murray, K. K.; Miller, A. E. S.; Lineberger, W. C. J. Chem. Phys. 1985, 83, 4849,
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0012072623
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or Bunker, P. R.; Jensen, P.; Kraemer, W. P.; Beardsworth, R. J. Chem. Phys. 1986, 85, 3724 and references therein. The calculated values at the HF/6-31G* and MP2/6-31G* levels are 30 and 21 kcal/mol, respectively.
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36549092120
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Although well-defined economical methods are available for accurate calculations of carbene S-T gaps, their general extrapolation to reaction potential energy surfaces is nontrivial; see Carter, E. A.; Goddard, W. A. J. Phys. Chem. 1988, 88, 1752.
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0011693043
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note
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The active vibration, corresponding to the reaction coordinate, is indicated by the arrows. This motion leads from the TS toward the reactants or products with which it is connected on PES (see the energy profiles).
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36
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0011577887
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note
-
For a α-lactone ring opening similar to TS2 see ref 24, Table 6, p 6420. The cited C-C distance is 1.506 Å vs 1.500 Å in the structure optimized here, at the MP2/6-31G* level.
-
-
-
-
53
-
-
0011640705
-
-
note
-
14
-
-
-
-
54
-
-
0011641712
-
-
note
-
Despite much effort, no TS7-like structure was found at higher levels, suggesting that TS7 may be an artifact due to the limitations of the HF theory used.
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56
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Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
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Mennucci, B.21
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Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
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