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0242444462
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43 running on DEC-Alpha 500 computers employing the B3LYP functional and the valence double-ζ basis set supplemented with polarization d-function on heavy atoms (B3LYP/6-31G*). The unrestricted wave function was used for radical species (UB3LYP/6-31G*). The nature of the transition states was verified by frequency calculations (one imaginary frequency), and energy values were corrected for the zero-point vibrational energy (ZPVE).
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58
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0004133516
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Gaussian, Inc.: Pittsburgh, PA
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
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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
Zakrzewski, V.G.7
Montgomery J.A., Jr.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
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
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.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
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59
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0000023106
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Diffuse functions were not added to the basis set to better describe the radical anion because in this case the calculations could provide unreliable results for unstable anions, see: Guerra, M. Chem. Phys. Lett. 1990, 167, 315-319. Guerra, M. J. Phys. Chem. A 1999, 103, 5983-5988.
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Guerra, M.1
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60
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0000648721
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Diffuse functions were not added to the basis set to better describe the radical anion because in this case the calculations could provide unreliable results for unstable anions, see: Guerra, M. Chem. Phys. Lett. 1990, 167, 315-319. Guerra, M. J. Phys. Chem. A 1999, 103, 5983-5988.
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Serelis, A.K.3
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63
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0242612715
-
-
note
-
48. The values reported in Table 2 have been computed with the more flexible 6-311+G* basis set (TD-UB3LYP/6-311+G*//UB3LYP/6-31G*). Interestingly, the transition wavelengths differ less than 0.05 nm from those computed with smaller basis sets (TD-UB3LYP/6-311G**//UB3LYP/6-31G*, TD-UB3LYP/6-31+G*//UB3LYP/6-31G*).
-
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64
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0034605431
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Choi, S.-Y.5
Emanuel, C.J.6
Horner, J.H.7
Newcomb, M.8
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66
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0242696825
-
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note
-
A detailed dose profile of 8-Br-dAdo consumption and (5′R)-isomer formation obtained by HPLC analysis showed that the total dose of 3kGy is the optimum for the product isolation (i.e., high conversion and less secondary products). The fact that ca. 55% of the starting bromide is consumed under these conditions indicates that ca. 85% of the produced solvated electrons and hydrogen atoms react with 8-Br-dAdo.
-
-
-
-
67
-
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0242444461
-
-
note
-
2. The fragmentation pattern consisted of an ion at m/z 164 which has been unequivocally assigned to this fragmentation.
-
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68
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33845558293
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Schuler, R. H.; Hartzell, A. L.; Behar, B. J. Phys. Chem. 1981, 85, 192-199.
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69
-
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0242612714
-
-
note
-
The relative yields of (5′R)- and (5′S)-isomers suggest that the gap between the activation energies for the cyclization of radicals 14 and 15 via the chair conformation must be much smaller than the difference of calculated energy barriers (cf. Table 3).
-
-
-
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71
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Goldberg, I. H. Acc. Chem. Res. 1991, 24, 191-198. Nicolaou, K. C.; Dai, W.-M. Angew. Chem., Int. Ed. Engl. 1991, 30, 1387-1416. Pratviel, G.; Bernadou, J.; Meunier, B. Angew. Chem., Int. Ed. Engl. 1995, 34, 746-769.
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Goldberg, I. H. Acc. Chem. Res. 1991, 24, 191-198. Nicolaou, K. C.; Dai, W.-M. Angew. Chem., Int. Ed. Engl. 1991, 30, 1387-1416. Pratviel, G.; Bernadou, J.; Meunier, B. Angew. Chem., Int. Ed. Engl. 1995, 34, 746-769.
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74
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0242527958
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note
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-125,30.
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75
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0020972417
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(b) The intracellular level of glutathione in mammalian cells is in the 0.5-10 mM range, see: Meister, A.; Anderson, M. E. Annu. Rev. Biochem. 1983, 52, 711-760.
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The oxygen concentration is low in the nucleus, see: Zander, R. Z. Naturforsch. 1976, 31C, 339-352. Zander, R. Adv. Exp. Med. Biol. 1976, 75, 463-467.
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Zander, R.1
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The oxygen concentration is low in the nucleus, see: Zander, R. Z. Naturforsch. 1976, 31C, 339-352. Zander, R. Adv. Exp. Med. Biol. 1976, 75, 463-467.
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Zander, R.1
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79
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0242444460
-
-
note
-
8-Br-dAdo was purchased from Berry & Associates, Inc.
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