-
1
-
-
0003641828
-
-
Oxford University Press: Oxford, New York, , and references therein
-
Davies, M. J.; Dean, R. T. Radical-Mediated Protein Oxidation: from Chemistry to Medicine; Oxford University Press: Oxford, New York, 1997, and references therein.
-
(1997)
Radical-mediated Protein Oxidation: From Chemistry to Medicine
-
-
Davies, M.J.1
Dean, R.T.2
-
2
-
-
0030988742
-
-
Dean, R. T.; Fu, S.; Stocker, R.; Davies, M. J. Biochem. J. 1997, 324, 1-18.
-
(1997)
Biochem. J.
, vol.324
, pp. 1-18
-
-
Dean, R.T.1
Fu, S.2
Stocker, R.3
Davies, M.J.4
-
5
-
-
0028890715
-
-
(a) Davies, M. J.; Fu, S.; Dean, R. T. Biochem. J. 1995, 305, 643-649.
-
(1995)
Biochem. J.
, vol.305
, pp. 643-649
-
-
Davies, M.J.1
Fu, S.2
Dean, R.T.3
-
10
-
-
0034192396
-
-
Mereau, R.; Rayez, M. T.; Caralp, F.; Rayez, J. C. Phys. Chem. Chem. Phys. 2000, 2, 1919-1928.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 1919-1928
-
-
Mereau, R.1
Rayez, M.T.2
Caralp, F.3
Rayez, J.C.4
-
11
-
-
0033860628
-
-
Mereau, R.; Rayez, M. T.; Caralp, F.; Rayez, J. C. Phys. Chem. Chem. Phys. 2000, 2, 3765-3772.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 3765-3772
-
-
Mereau, R.1
Rayez, M.T.2
Caralp, F.3
Rayez, J.C.4
-
13
-
-
0346253815
-
-
(f) Orlando, J. J.; Tyndall, G. S.; Wallington, T. J. Chem. Rev. 2003, 103, 4657-4689.
-
(2003)
J. Chem. Rev.
, vol.103
, pp. 4657-4689
-
-
Orlando, J.J.1
Tyndall, G.S.2
Wallington, T.3
-
14
-
-
33748764546
-
-
Mortimer, A.; Easton, C. J. unpublished data
-
Mortimer, A.; Easton, C. J. unpublished data.
-
-
-
-
16
-
-
33748576150
-
-
Wood, G. P. F.; Rauk, A.; Radom, L. J. Chem. Theor. Comput. 2005, 1, 889-899.
-
(2005)
J. Chem. Theor. Comput.
, vol.1
, pp. 889-899
-
-
Wood, G.P.F.1
Rauk, A.2
Radom, L.3
-
17
-
-
33748781600
-
-
note
-
-1 with B3-LYP/6-311 +G(3df,2p). See the Supporting Information for full details.
-
-
-
-
18
-
-
0042734789
-
-
Rauk, A.; Boyd, R. J.; Boyd, S.; Henry, D. J.; Radom, L. Can. J. Chem. 2003, 81, 431-442.
-
(2003)
Can. J. Chem.
, vol.81
, pp. 431-442
-
-
Rauk, A.1
Boyd, R.J.2
Boyd, S.3
Henry, D.J.4
Radom, L.5
-
22
-
-
0141704726
-
-
Gaussian, Inc.; Pittsburgh, PA
-
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.; lyengar, 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.; Kiene, 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.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.; Pittsburgh, PA, 2003.
-
(2003)
Gaussian 03, Revision C.02
-
-
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
Lyengar, 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
Kiene, 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..
-
23
-
-
4444363288
-
-
University of Birmingham: Birmingham, U.K.
-
Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schutz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO 2002.6; University of Birmingham: Birmingham, U.K., 2002.
-
(2002)
MOLPRO 2002.6
-
-
Werner, H.-J.1
Knowles, P.J.2
Amos, R.D.3
Bernhardsson, A.4
Berning, A.5
Celani, P.6
Cooper, D.L.7
Deegan, M.J.O.8
Dobbyn, A.J.9
Eckert, F.10
Hampel, C.11
Hetzer, G.12
Knowles, P.J.13
Korona, T.14
Lindh, R.15
Lloyd, A.W.16
McNicholas, S.J.17
Manby, F.R.18
Meyer, W.19
Mura, M.E.20
Nicklass, A.21
Palmieri, P.22
Pitzer, R.23
Rauhut, G.24
Schutz, M.25
Schumann, U.26
Stoll, H.27
Stone, A.J.28
Tarroni, R.29
Thorsteinsson, T.30
more..
-
25
-
-
0001586585
-
-
Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703-4709.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 4703-4709
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Rassolov, V.4
Pople, J.A.5
-
26
-
-
0037194948
-
-
(a) Henry, D. J.; Parkinson, C. J.; Radom, L. J. Phys. Chem. A 2002, 106, 7927-7936.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 7927-7936
-
-
Henry, D.J.1
Parkinson, C.J.2
Radom, L.3
-
27
-
-
0037444624
-
-
(b) Henry, D. J.; Sullivan, M. B.; Radom, L. J. Chem. Phys. 2003, 118, 4849-4860.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 4849-4860
-
-
Henry, D.J.1
Sullivan, M.B.2
Radom, L.3
-
28
-
-
0000340764
-
-
(a) Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822-2827.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2822-2827
-
-
Montgomery Jr., J.A.1
Frisch, M.J.2
Ochterski, J.W.3
Petersson, G.A.4
-
29
-
-
0006012501
-
-
(b) Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 2000, 112, 6532-6542.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 6532-6542
-
-
Montgomery Jr., J.A.1
Frisch, M.J.2
Ochterski, J.W.3
Petersson, G.A.4
-
33
-
-
2342567190
-
-
For a comparison of Arrhenius parameters obtained using the harmonic approximation with those obtained from a hindered rotor or free rotor treatment, see for example, Gómez-Balderas, R.; Coote, M. L.; Henry, D. J.; Radom, L. J. Phys. Chem. A 2004, 108, 2874-2883.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2874-2883
-
-
Gómez-Balderas, R.1
Coote, M.L.2
Henry, D.J.3
Radom, L.4
-
35
-
-
23144461592
-
-
Wood, G. P. F.; Moran, D.; Jacob, R.; Radom, L. J. Phys. Chem. A 2005, 109, 6318-6325.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6318-6325
-
-
Wood, G.P.F.1
Moran, D.2
Jacob, R.3
Radom, L.4
-
37
-
-
0034655676
-
-
Fittschen, C.; Hippler, H.; Viskolcz, B. Phys. Chem. Chem. Phys. 2000, 2, 1677-1683.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 1677-1683
-
-
Fittschen, C.1
Hippler, H.2
Viskolcz, B.3
-
38
-
-
33748792441
-
-
note
-
as to the level of theory used in their calculation. It is therefore the accuracy of the activation energies that is dominant in determining the accuracy of the calculated rates.
-
-
-
-
39
-
-
33748791914
-
-
note
-
The RSE has been determined through G3X(MP2)-RAD calculations, to be consistent with the values of Table 5.
-
-
-
-
40
-
-
19944401855
-
-
Johnson, D.; Carr, S.; Cox, A. R. Phys. Chem. Chem. Phys. 2005, 7, 2182-2190.
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 2182-2190
-
-
Johnson, D.1
Carr, S.2
Cox, A.R.3
-
43
-
-
33748791338
-
-
note
-
A comparison of our calculated UB3-LYP/6-31G(d) natural bond orbital (NBO) charges for the reactant and transition structure of, for example, reaction A6 supports this picture of a polarized transition structure. We find that the oxygen holding the unpaired electron in the reactant has a charge of -0.3, which becomes more negative (-0.6) in the transition structure. In addition, the carbon atom that holds the unpaired electron after the bond breaks has a charge of +0.2 in the reactant, which changes to +0.7 in the transition structure.
-
-
-
-
44
-
-
3442875306
-
-
Peeters, J.; Fantechi, G.; Vereechken, L. J. Atmos. Chem. 2004, 48, 59-80.
-
(2004)
J. Atmos. Chem.
, vol.48
, pp. 59-80
-
-
Peeters, J.1
Fantechi, G.2
Vereechken, L.3
|