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Smart B.E. In: Banks R.E., Smart B.E., and Tatlow J.C. (Eds). Organofluorine Chemistry: Principles and Commercial Applications (1994), Plenum Publishing Corporation, New York 57-88
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27
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50549087794
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note
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Computational details: all structures were fully optimized using the B3LYP density functional method [15] and the Dunning's correlation consistent double zeta basis set (cc-pVDZ). To characterize each stationary point as a minimum (zero imaginary vibrational frequency) a vibrational analysis was performed. The values reported are enthalpies at 298 K (unscaled vibrational frequencies). For some of the species considered in these calculations, several conformers exist. Similarly, two stereoisomers were considered for each bromonium ion. In each case, the values reported here concern the lower enthalpy structure. The calculations were carried out with the Gaussian 03 package [16]
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28
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50549090459
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Becke's three parameters hybrid method using the LYP correlation functional of Lee et al.:
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Becke's three parameters hybrid method using the LYP correlation functional of Lee et al.:
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31
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33750292647
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Gaussian 03
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Gaussian, Inc., Wallingford, CT
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Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., 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., 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., and Pople J.A. Gaussian 03. Revision C. 02 (2004), Gaussian, Inc., Wallingford, CT
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(2004)
Revision C. 02
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
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33
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50549097366
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note
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3 + J are endothermic by 51.7 and 52.0 kcal/mol respectively. These high values should be significantly reduced by taking into account the solvent effects
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35
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10044228734
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Prakash G.K.S., Mathew T., Hoole D., Esteves P.M., Wang Q., Rasul G., and Olah G.A. J. Am. Chem. Soc. 126 (2004) 15770-15776 and references therein
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Mathew, T.2
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Rasul, G.6
Olah, G.A.7
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Olah G.A., Laali K.K., Wang Q., and Prakash G.K.S. Onium Ions (1998), Wiley Interscience, New York
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Onium Ions
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Olah G.A., Prakash G.K.S., and Sommer J. (Eds), Wiley Interscience, New York
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In: Olah G.A., Prakash G.K.S., and Sommer J. (Eds). Superacids (1985), Wiley Interscience, New York
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Superacids
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