-
2
-
-
21844449665
-
-
Brown, K. L. Chem. Rev. 2005, 105, 2075-2149.
-
(2005)
Chem. Rev
, vol.105
, pp. 2075-2149
-
-
Brown, K.L.1
-
4
-
-
0037185048
-
-
(b) McKauley, K. M.; Wilson, S. R.: van der Donk, W. A. Inorg. Chem. 2002, 41, 393-404.
-
(2002)
Inorg. Chem
, vol.41
, pp. 393-404
-
-
McKauley, K.M.1
Wilson, S.R.2
van der Donk, W.A.3
-
5
-
-
0032146754
-
-
(a) Lesage, S.; Brown, S.; Millar, K. Environ. Sci. Technol. 1998, 32, 2264-2272.
-
(1998)
Environ. Sci. Technol
, vol.32
, pp. 2264-2272
-
-
Lesage, S.1
Brown, S.2
Millar, K.3
-
6
-
-
0031012204
-
-
(b) Glod, G.; Angst, W.; Hollinger, C.; Schwarzenbach, R. P. Environ. Sci. Technol. 1997, 31, 253-260.
-
(1997)
Environ. Sci. Technol
, vol.31
, pp. 253-260
-
-
Glod, G.1
Angst, W.2
Hollinger, C.3
Schwarzenbach, R.P.4
-
7
-
-
0342378075
-
-
(c) Glod, G.; Brodmann, U.; Angst, W.; Hollinger, C.; Schwarzenbach, R. P. Environ. Sci. Technol. 1997, 31, 3154-3160.
-
(1997)
Environ. Sci. Technol
, vol.31
, pp. 3154-3160
-
-
Glod, G.1
Brodmann, U.2
Angst, W.3
Hollinger, C.4
Schwarzenbach, R.P.5
-
8
-
-
24644511598
-
-
Costentin, C.; Robert, M.; Savéant, J.-M. J. Am. Chem. Soc. 2005, 127, 12154-12155.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 12154-12155
-
-
Costentin, C.1
Robert, M.2
Savéant, J.-M.3
-
9
-
-
0029773857
-
-
Burris, D. R.; Delcomyn, C. A.; Smith, M. H.; Roberts, A. L. Environ. Sci. Technol. 1996, 30, 3047-3052.
-
(1996)
Environ. Sci. Technol
, vol.30
, pp. 3047-3052
-
-
Burris, D.R.1
Delcomyn, C.A.2
Smith, M.H.3
Roberts, A.L.4
-
10
-
-
17144404151
-
-
For analogous dechlorination of alkyl halides, see, for example: a, and references cited therein
-
For analogous dechlorination of alkyl halides, see, for example: (a) Argüello, J. E.; Costentin, C.; Griveau, S.; Saveant, J.-M. J. Am. Chem. Soc. 2005, 127, 5049-5055 and references cited therein.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 5049-5055
-
-
Argüello, J.E.1
Costentin, C.2
Griveau, S.3
Saveant, J.-M.4
-
11
-
-
34249297954
-
-
For a recent report on dechlorination of DDT, see: b
-
For a recent report on dechlorination of DDT, see: (b) Jabbar, M. A.; Shimakoshi, H.; Hisaeda, Y. Chem. Commun. 2007, 1653-1655.
-
(2007)
Chem. Commun
, pp. 1653-1655
-
-
Jabbar, M.A.1
Shimakoshi, H.2
Hisaeda, Y.3
-
15
-
-
0037448894
-
-
(a) McKauley, K. M.; Wilson, S. R.; van der Donk, W. A. J. Am. Chem. Soc. 2003, 125, 4410-4411.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 4410-4411
-
-
McKauley, K.M.1
Wilson, S.R.2
van der Donk, W.A.3
-
16
-
-
13644264791
-
-
(b) McKauley, K. M.; Pratt, D. A.; Wilson, S. R.; Shey, J.; Burkey, T. J.; van der Donk, W. A. J. Am. Chem. Soc. 2005, 127, 1126-1136.
-
(2005)
Am. Chem. Soc
, vol.127
, pp. 1126-1136
-
-
McKauley, K.M.1
Pratt, D.A.2
Wilson, S.R.3
Shey, J.4
Burkey, T.J.5
van der Donk, W.A.J.6
-
17
-
-
33947664458
-
-
Bühl, M.; Vinkovic Vrèek, I.; Kabrede, H. Organometallics 2007, 26, 1494-1504.
-
(2007)
Organometallics
, vol.26
, pp. 1494-1504
-
-
Bühl, M.1
Vinkovic Vrèek, I.2
Kabrede, H.3
-
18
-
-
84962463451
-
-
(a) Li, J., Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694-4702.
-
(1996)
Inorg. Chem
, vol.35
, pp. 4694-4702
-
-
Li, J.1
Fisher, C.L.2
Chen, J.L.3
Bashford, D.4
Noodleman, L.5
-
19
-
-
33745773922
-
-
(b) De Abreu, H. A.; Guimaraes, L.; Duarte, H. A. J. Phys. Chem. A 2006, 110, 7713-7718.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 7713-7718
-
-
De Abreu, H.A.1
Guimaraes, L.2
Duarte, H.A.3
-
20
-
-
0032557334
-
-
See, for example, water: a
-
See, for example, water: (a) Trout, B. L.; Parrinello, M. Chem. Phys. Lett. 1998, 288, 343-347.
-
(1998)
Chem. Phys. Lett
, vol.288
, pp. 343-347
-
-
Trout, B.L.1
Parrinello, M.2
-
21
-
-
0034662844
-
-
Histidine
-
(b) Sprik, M. Chem. Phys. 2000, 258, 139-150. Histidine:
-
(2000)
Chem. Phys
, vol.258
, pp. 139-150
-
-
Sprik, M.1
-
23
-
-
33644752094
-
-
(d) Lee, J.-G.; Asciutto, E.; Babin, V.; Sagui, C.; Darden, T.; Roland, C. J. Phys. Chem. B 2006, 110, 2325-2331.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 2325-2331
-
-
Lee, J.-G.1
Asciutto, E.2
Babin, V.3
Sagui, C.4
Darden, T.5
Roland, C.6
-
25
-
-
33745713410
-
-
(b) Bernasconi, L.; Baerends, E. J.; Sprik, M. J. Phys. Chem. B 2006, 110, 11444-11453.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 11444-11453
-
-
Bernasconi, L.1
Baerends, E.J.2
Sprik, M.3
-
27
-
-
37249013692
-
-
CPMD Version 3.7.0; copyright by IBM Corp. and Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany
-
CPMD Version 3.7.0; copyright by IBM Corp. and Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany.
-
-
-
-
34
-
-
22944439420
-
-
See: VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. J. Chem. Phys. 2005, 122, 014515 and references cited therein.
-
See: VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. J. Chem. Phys. 2005, 122, 014515 and references cited therein.
-
-
-
-
35
-
-
0001702831
-
-
See, for instance:, and references cited therein
-
See, for instance: Sprik, M.; Ciccotti, G. J. Chem. Phys. 1998, 109, 7737 and references cited therein.
-
(1998)
J. Chem. Phys
, vol.109
, pp. 7737
-
-
Sprik, M.1
Ciccotti, G.2
-
36
-
-
37249047791
-
-
-1 for the derived energies. Each new point was started from the final, equilibrated configuration of the previous one. See Supporting Information for plots of the 〈f(ξ)〉 values.
-
-1 for the derived energies. Each new point was started from the final, equilibrated configuration of the previous one. See Supporting Information for plots of the 〈f(ξ)〉 values.
-
-
-
-
37
-
-
37249000188
-
-
NVT simulations yield ΔA; because the actual change at constant pressure is very small, ΔA and ΔG should be very similar
-
NVT simulations yield ΔA; because the actual volume change at constant pressure is very small, ΔA and ΔG should be very similar.
-
-
-
-
39
-
-
10144223417
-
-
(b) Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384.
-
(1977)
J. Chem. Phys
, vol.66
, pp. 4377-4384
-
-
Hay, P.J.1
-
40
-
-
0347170005
-
-
(a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
-
(1972)
J. Chem. Phys
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
42
-
-
37249073216
-
-
Generated automatically according to the procedure implemented in Gaussian 03.
-
Generated automatically according to the procedure implemented in Gaussian 03.
-
-
-
-
44
-
-
0001652762
-
-
In particular, as far as geometries of transition metal complexes are concerned, the popular B3LYP functional need not be superior to pure, gradient-corrected variants such as BP86, see, for instance: (a) Hamprecht, F. A. H.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264-6271.
-
In particular, as far as geometries of transition metal complexes are concerned, the popular B3LYP functional need not be superior to pure, gradient-corrected variants such as BP86, see, for instance: (a) Hamprecht, F. A. H.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264-6271.
-
-
-
-
45
-
-
0034228773
-
-
(b) Barden, C. J.; Rienstra-Kiracofe, J. C.; Schaefer, H. F. J. Chem. Phys. 2000, 113, 690-700.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 690-700
-
-
Barden, C.J.1
Rienstra-Kiracofe, J.C.2
Schaefer, H.F.3
-
47
-
-
26844534384
-
-
(a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
-
(1980)
J. Chem. Phys
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
48
-
-
84986468715
-
-
(b) Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294-301.
-
(1983)
J. Comput. Chem
, vol.4
, pp. 294-301
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
49
-
-
84962428785
-
-
As implemented in Gaussian 03: (a) Barone, V.; Cossi, M.; Tomasi, J. J. Comput. Chem. 1998, 19, 404-417.
-
As implemented in Gaussian 03: (a) Barone, V.; Cossi, M.; Tomasi, J. J. Comput. Chem. 1998, 19, 404-417.
-
-
-
-
50
-
-
84961986752
-
-
(b) Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43-54.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
52
-
-
37249025499
-
-
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, Salvafdor, 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, Kei
-
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.; Salvafdor, 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; Gaussian, Inc.: Wallingford, CT, 2004.
-
-
-
-
54
-
-
84961980477
-
-
(b) Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3093.
-
(2005)
Chem. Rev
, vol.105
, pp. 2999-3093
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
55
-
-
37249007561
-
-
2 in eq 5 would increase.
-
2 in eq 5 would increase.
-
-
-
-
56
-
-
37249033000
-
-
-13.9 kcal/mol in single-point PCM energy computations employing the RI-BP86/AE1-optimized geometries, AE2 basis, and the B3LYP hybrid functional. The binding energy of water thus appears to be not very sensitive to the functional employed.
-
-13.9 kcal/mol in single-point PCM energy computations employing the RI-BP86/AE1-optimized geometries, AE2 basis, and the B3LYP hybrid functional. The binding energy of water thus appears to be not very sensitive to the functional employed.
-
-
-
-
57
-
-
37249015764
-
-
+ ion (which, in the gas-phase-optimized structures, formed two OH⋯ Cl interactions with the Cl atoms on the a-carbon), and the two Co - C bonds were constrained to 2.1 and 3.2 Å (mean values from constrained CPMD simulations at the last point in Figure 4), to prevent any formation, full or partial, of metallacycle 2 upon removal of the water in trans position.
-
+ ion (which, in the gas-phase-optimized structures, formed two OH⋯ Cl interactions with the Cl atoms on the a-carbon), and the two Co - C bonds were constrained to 2.1 and 3.2 Å (mean values from constrained CPMD simulations at the last point in Figure 4), to prevent any formation, full or partial, of metallacycle 2 upon removal of the water in trans position.
-
-
-
-
58
-
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84890021933
-
-
In addition, a significant fraction of these binding energies, ca. 4 kcal/mol, is indicated to arise from basis-set superposition error according to Counterpoise calculations, cf, Boys, S. F, Bernardi, F. Mol. Phys. 1970, 79, 553-566, which further underscores the lability of the water ligands. It should be noted that the CPMD simulations with their periodic, plane-wave basis set do not suffer from this error
-
In addition, a significant fraction of these binding energies, ca. 4 kcal/mol, is indicated to arise from basis-set superposition error (according to Counterpoise calculations, cf., Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 79, 553-566), which further underscores the lability of the water ligands. It should be noted that the CPMD simulations with their periodic, plane-wave basis set do not suffer from this error.
-
-
-
-
59
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0000135791
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-
(a) Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150-161.
-
(1995)
J. Chem. Phys
, vol.103
, pp. 150-161
-
-
Tuckerman, M.E.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
60
-
-
0033580290
-
-
(b) Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601-604.
-
(1999)
Nature
, vol.397
, pp. 601-604
-
-
Marx, D.1
Tuckerman, M.E.2
Hutter, J.3
Parrinello, M.4
-
61
-
-
0038937322
-
-
Base-off intermediates are frequently invoked for reactive intermediates believed to be central to the chemistry of the cofactor, see, for example: Lexa, D, Saveant, J.-M. Acc. Chem. Res. 1983, 16, 235-243
-
Base-off intermediates are frequently invoked for reactive intermediates believed to be central to the chemistry of the cofactor, see, for example: Lexa, D.; Saveant, J.-M. Acc. Chem. Res. 1983, 16, 235-243.
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-
-
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