Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer in Benzyl/Toluene, Methoxyl/Methanol, and Phenoxyl/Phenol Self-Exchange Reactions

Journal of the American Chemical Society - Tập 124 Số 37 - Trang 11142-11147 - 2002
James M. Mayer1, David A. Hrovat2, Jennie L. Thomas2, Weston Thatcher Borden2
1Contribution from the Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195-1700, USA.
2Contribution from the Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195-1700

Tóm tắt

Từ khóa


Tài liệu tham khảo

See, 1973, for example:  (a) Free Radicals

Compendia of HAT rate constants: Radical Reaction Rates in Liquids; Fischer, H., Ed.; Landolt-Börnstein New Series; Springer-Verlag, New York, (a) 1984; Vol. 13, subvol. a−e, and (b) 1997; Vol. 18, subvol. a−e. (c) Reference 2b, pp 284−5.

Kirby J. P., 1997, J. Am. Chem. Soc., 119, 9230, 10.1021/ja970176+

Cukier R. I., 1998, Annu. Rev. Phys. Chem., 49, 337, 10.1146/annurev.physchem.49.1.337

Farrer B. T., 1999, Inorg. Chem., 38, 2497, 10.1021/ic9902323

Pecoraro V. L., 1998, Pure Appl. Chem., 70, 929, 10.1351/pac199870040925

Weatherly S. C., 2001, J. Am. Chem. Soc., 123, 1237, 10.1021/ja003788u

Sjödin M., 2000, J. Am. Chem. Soc., 122, 3936, 10.1021/ja993044k

Stubbe J., 1998, Chem. Rev., 98, 762

Brunold T. C., 1999, J. Am. Chem. Soc., 121, 8295

Trammell S. A., 1998, J. Am. Chem. Soc., 120, 9, 10.1021/ja9821854

Kohen A., 1998, Acc. Chem. Res., 31, 404, 10.1021/ar9701225

Hammes-Schiffer S., 2001, Acc. Chem. Res., 34, 281, 10.1021/ar9901117

Kotelnikov A. I., 2001, J. Phys. Chem. B, 105, 5796, 10.1021/jp010001t

In, 1981, J. J. Am. Chem. Soc., 103, 9

Roth J. P., 2001, Science, 294, 2526

Siegbahn P. E. M., 1998, J. Phys. Chem. B, 102, 9

Siegbahn P. E. M., 1997, Theor. Chem. Acc., 97, 300

Campbell K. A., 1997, J. Am. Chem. Soc., 119, 4787, 10.1021/ja9706155

O'Malley P. J., 1998, J. Am. Chem. Soc., 120, 11732, 10.1021/ja981755x

Tommos C., 1998, Acc. Chem. Res., 31, 25, 10.1021/ar9600188

Proshlyakov D. A., 2000, Science, 290, 1591, 10.1126/science.290.5496.1588

2001, J. Am. Chem. Soc., 123, 3371, 10.1021/ja002453+

Burton G. W., 1986, Acc. Chem. Res., 19, 201, 10.1021/ar00127a001

Becke A. D., 1993, J. Chem. Phys., 98, 5652

Lee C., 1988, Phys. Rev. B, 37, 789

Hariharan P. C., 1973, Theor. Chim. Acta, 28, 222, 10.1007/BF00533485

Krishnan R., 1980, J. Chem. Phys., 72, 4

Frisch M. J., 1998, Gaussian 98, revision A.7

Alhambra C., 2000, J. Am. Chem. Soc., 122, 8203, 10.1021/ja001476l

1998, J. Mol. Graphics Modell., 16, 138

Jackson R. A., 1969, J. Chem. Soc., Chem. Commun., 1210, 1211

Camaioni D. M., 1996, J. Am. Chem. Soc., 118, 2022, 10.1021/ja950740l

This B3LYP enthalpy difference is in reasonable agreement with the PUMP2/6-311G(2d,2p)//B3LYP/6-31G* enthalpy difference between the complex and the separated reactants of 10.2 kcal/mol.

Foti M., 1994, J. Am. Chem. Soc., 116, 7, 10.1021/ja00100a005

Bordwell F. G., 1991, J. Am. Chem. Soc., 113, 1743, 10.1021/ja00005a043

Griller D., 1974, J. Am. Chem. Soc., 96, 2, 10.1021/ja00813a700

Clark T., 1983, J. Comput. Chem., 4, 301

Chemistry WebBook, 2001, NIST Standard Reference Database Number 69 −

Breneman C. M., 1990, J. Comput. Chem., 11, 373, 10.1002/jcc.540110311

The, E. D.

Snelgrove D. W., 2001, J. Am. Chem. Soc., 123, 477, 10.1021/ja002301e