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1
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0001316031
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Falvey, D. E.; Khambatta, B. A.; Schuster, G. B. J. Phys. Chem. 1990, 94, 1056-1059.
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Falvey, D.E.1
Khambatta, B.A.2
Schuster, G.B.3
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2
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34250214693
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The rapid rearrangement in 1 prevents β scission.
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The rapid rearrangement in 1 prevents β scission.
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3
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0001458167
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Effio, A.; Griller, D.; Ingold, K. U.; Scaiano, J. C.; Sheng, S. J. J. Am. Chem. Soc. 1980, 102, 6063-6068.
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Effio, A.1
Griller, D.2
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Scaiano, J.C.4
Sheng, S.J.5
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6
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33845926861
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Ingold, K. U.; Smeu, M.; DiLabio, G. A. J. Org. Chem. 2006, 71, 9906-9908.
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Ingold, K.U.1
Smeu, M.2
DiLabio, G.A.3
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7
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18744377711
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Aureliano Antunes, C. S.; Bietti, M.; Ercolani, G.; Lanzalunga, O.; Salamone, M. J. Org. Chem. 2005, 70, 3884-3891.
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Aureliano Antunes, C.S.1
Bietti, M.2
Ercolani, G.3
Lanzalunga, O.4
Salamone, M.5
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9
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34250213957
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All calculations we performed with Gaussian Revision C.02, Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A.;
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All calculations we performed with Gaussian Revision C.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Wallingford, CT, 2004.
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10
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34250215411
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11 results are in good agreement with those based on cc-pVDZ-TZ extrapolated CCSD(T) energies for reduced models of the systems under investigation.
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11 results are in good agreement with those based on cc-pVDZ-TZ extrapolated CCSD(T) energies for reduced models of the systems under investigation.
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11
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0033731344
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Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811-4815.
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J. Phys. Chem. A
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Lynch, B.J.1
Fast, P.L.2
Harris, M.3
Truhlar, D.G.4
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12
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34250204657
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13
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13
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14
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0037028189
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DiLabio, G. A.; Litwinieko, G.; Lin, S.; Pratt, D. A.; Ingold, K. U. J. Phys. Chem. A 2002, 106, 11719-11725.
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(2002)
J. Phys. Chem. A
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DiLabio, G.A.1
Litwinieko, G.2
Lin, S.3
Pratt, D.A.4
Ingold, K.U.5
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16
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0345491105
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Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
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(1988)
Phys. Rev. B
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Lee, C.1
Yang, W.2
Parr, R.G.3
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17
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0037130675
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Pratt, D. A.; DiLabio, G. A.; Valgimigli, L.; Pedulli, G. F.; Ingold, K. U. J. Am. Chem. Soc. 2002, 124, 11085-11092.
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(2002)
J. Am. Chem. Soc
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Pratt, D.A.1
DiLabio, G.A.2
Valgimigli, L.3
Pedulli, G.F.4
Ingold, K.U.5
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18
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2442711469
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Pratt, D. A.; DiLabio, G. A.; Mulder, P.; Ingold, K. U. Acc. Chem. Res. 2004, 37, 334-340.
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Acc. Chem. Res
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Pratt, D.A.1
DiLabio, G.A.2
Mulder, P.3
Ingold, K.U.4
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19
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34250207093
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The molecular stabilization enthalpy for para-substituted toluene is derived from the reaction 4-X-C6H4CH3, C 6H6 → C6H5X, C 6H5CH3. Similarly, a radical stabilization enthalpy can be obtained from 4-X-C6H4-CH2 •, C6H6 → C6H 5X, C6H5CH3•. See refs 17 and 18 for details
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•. See refs 17 and 18 for details.
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20
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0003516749
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6th ed, W. H. Freeman and Company: New York, Chapter 25
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Atkins, P. W. Physical Chemistry, 6th ed.; W. H. Freeman and Company: New York, 2000; Chapter 25.
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(2000)
Physical Chemistry
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Atkins, P.W.1
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21
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34250173594
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The rate constants for the reactions were evaluated according to k, kIkII/k-I, kII. For example, the rate constants for reaction 1 are those associated with the process I → II (kI, II → I (k -I, and II → III (kII, For a given process, rate constants were calculated using k, Aqe -ΔE°/RT with Aq, kT/h)(Q†/QR) where R is the gas constant, T is the temperature 298.15 K, k is the Boltzmann constant, h is Planck's constant and Q† and QR are the partition functions for the states in their lowest vibrational level. ΔE° includes the zero-point energy difference between the reactant and transition state
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R are the partition functions for the states in their lowest vibrational level. ΔE° includes the zero-point energy difference between the reactant and transition state.
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