-
2
-
-
0038154035
-
-
Barandarian, V.; Ludwig, M. L.; Matthews, R. G. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 8156-8163.
-
(2003)
Proc. Natl. Acad. Sci. U.S.A.
, vol.100
, pp. 8156-8163
-
-
Barandarian, V.1
Ludwig, M.L.2
Matthews, R.G.3
-
3
-
-
0347481132
-
-
Dorweiler, J. S.; Finke, R. G.; Matthews, R. G. J. Am. Chem. Soc. 2003, 42, 14653-14662.
-
(2003)
J. Am. Chem. Soc.
, vol.42
, pp. 14653-14662
-
-
Dorweiler, J.S.1
Finke, R.G.2
Matthews, R.G.3
-
5
-
-
0035961558
-
-
(b) Seravalli, J.; Brown, K. L.; Ragsdale, S. W. J. Am. Chem. Soc. 2001, 123, 1786-1787.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 1786-1787
-
-
Seravalli, J.1
Brown, K.L.2
Ragsdale, S.W.3
-
8
-
-
0001690015
-
-
(c) Tsou, T.-T.; Loots, M.; Halpern, J. J. Am. Chem. Soc. 1982, 104, 623-624.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 623-624
-
-
Tsou, T.-T.1
Loots, M.2
Halpern, J.3
-
10
-
-
0000107522
-
-
See for instance: Hirota, S.; Polson, S. M.; Puckert, J. M.; Moore, S. J.; Mitchell, M. B.; Marzilli, L. G. Inorg. Chem. 1996, 35, 5646-5653.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 5646-5653
-
-
Hirota, S.1
Polson, S.M.2
Puckert, J.M.3
Moore, S.J.4
Mitchell, M.B.5
Marzilli, L.G.6
-
11
-
-
0001603242
-
-
Mealli, C.; Sabat, M.; Marzilli, L. J. Am. Chem. Soc. 1987, 109, 1593-1594.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 1593-1594
-
-
Mealli, C.1
Sabat, M.2
Marzilli, L.3
-
12
-
-
0003068453
-
-
De Ridder, D. J. A.; Zangrando, E.; Bürgi, H.-B. J. Mol. Struct. 1996, 374, 63-83.
-
(1996)
J. Mol. Struct.
, vol.374
, pp. 63-83
-
-
De Ridder, D.J.A.1
Zangrando, E.2
Bürgi, H.-B.3
-
13
-
-
0035833795
-
-
(a) Dölker, N.; Maseras, F.; Lledós, A. J. Phys. Chem. B 2001, 105, 7564-7571.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 7564-7571
-
-
Dölker, N.1
Maseras, F.2
Lledós, A.3
-
14
-
-
0034820604
-
-
(b) Andruniow, T.; Zgierski, M. Z.; Kozlowski, P. M. J. Am. Chem. Soc. 2001, 123, 2679-2680.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 2679-2680
-
-
Andruniow, T.1
Zgierski, M.Z.2
Kozlowski, P.M.3
-
15
-
-
0034321322
-
-
(c) Andruniow, T.; Zgierski, M. Z.; Kozlowski, P. M. J. Phys. Chem. 2000, 104, 10921-10927.
-
(2000)
J. Phys. Chem.
, vol.104
, pp. 10921-10927
-
-
Andruniow, T.1
Zgierski, M.Z.2
Kozlowski, P.M.3
-
16
-
-
0035809271
-
-
(d) Jensen, K. P.; Sauer, S. P. A.; Liljefors, T.; Norrby, P.-O. Organometallics 2001, 20, 550-556.
-
(2001)
Organometallics
, vol.20
, pp. 550-556
-
-
Jensen, K.P.1
Sauer, S.P.A.2
Liljefors, T.3
Norrby, P.-O.4
-
18
-
-
0038181029
-
-
(f) Kurmaev, E. Z.; Moewes, A.; Ouyang, L.; Randaccio, L.; Rulis, P.; Ching, W. Y. Europhys. Lett. 2003, 62, 582-567.
-
(2003)
Europhys. Lett.
, vol.62
, pp. 582-567
-
-
Kurmaev, E.Z.1
Moewes, A.2
Ouyang, L.3
Randaccio, L.4
Rulis, P.5
Ching, W.Y.6
-
20
-
-
0037426883
-
-
(h) Dölker, N.; Maseras, F.; Lledós, A. J. Phys. Chem. B 2003, 107, 306-315.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 306-315
-
-
Dölker, N.1
Maseras, F.2
Lledós, A.3
-
21
-
-
0038295926
-
-
Stich, T. A.; Brooks, A. J.; Buan, N.; Brunold, T. C. J. Am. Chem. Soc. 2003, 125, 5897-5914.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 5897-5914
-
-
Stich, T.A.1
Brooks, A.J.2
Buan, N.3
Brunold, T.C.4
-
22
-
-
0001877906
-
-
See for instance: Bresciani-Pahor, N.; Forcolin, M.; Marzilli, L. G.; Randaccio, L.; Summers, M.; Toscano, P. J. Coord. Chem. Rev. 1985, 63, 1-125.
-
(1985)
J. Coord. Chem. Rev.
, vol.63
, pp. 1-125
-
-
Bresciani-Pahor, N.1
Forcolin, M.2
Marzilli, L.G.3
Randaccio, L.4
Summers, M.5
Toscano, P.6
-
25
-
-
0000323669
-
Ab initio molecular dynamics: Theory and implementation
-
Grotendorst, J., Ed.; John von Neumann Institute for Computing: Julich, Germany
-
(b) Marx, D.; Hutter, J. Ab initio molecular dynamics: Theory and implementation. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; John von Neumann Institute for Computing: Julich, Germany, 2000; pp 301-409.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, pp. 301-409
-
-
Marx, D.1
Hutter, J.2
-
26
-
-
0035123559
-
-
(a) Rovira, C.; Kunc, K.; Hutter, J.; Parrinello, M. Inorg. Chem. 2001, 40, 11-17.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 11-17
-
-
Rovira, C.1
Kunc, K.2
Hutter, J.3
Parrinello, M.4
-
27
-
-
0037047864
-
-
(b) Rovira, C.; Kunc, K.; Parrinello, M. Inorg. Chem. 2002, 47, 4810-4814.
-
(2002)
Inorg. Chem.
, vol.47
, pp. 4810-4814
-
-
Rovira, C.1
Kunc, K.2
Parrinello, M.3
-
28
-
-
6344244761
-
-
Computations were performed using the CPMD program. Copyright IBM Corp. 1990-2003. Copyright MPI für Festkörperforschung, Stuttgart, Germany, 1997-2001
-
Computations were performed using the CPMD program. Copyright IBM Corp. 1990-2003. Copyright MPI für Festkörperforschung, Stuttgart, Germany, 1997-2001.
-
-
-
-
32
-
-
0000549623
-
-
Louie, G.; Froyen, S.; Cohen, M. L. Phys. Rev. B 1982, 26, 1738-1742.
-
(1982)
Phys. Rev. B
, vol.26
, pp. 1738-1742
-
-
Louie, G.1
Froyen, S.2
Cohen, M.L.3
-
33
-
-
0034709867
-
-
Randaccio, L.; Furlan, M.; Geremia, S.; Slouf, M.; Srnova, I. Inorg. Chem. 2000, 39, 3403-3413.
-
(2000)
Inorg. Chem.
, vol.39
, pp. 3403-3413
-
-
Randaccio, L.1
Furlan, M.2
Geremia, S.3
Slouf, M.4
Srnova, I.5
-
41
-
-
0031276121
-
-
(b) Rovira, C.; Kunc, K.; Hutter, J.; Ballone, P.; Parrinello, M. J. Phys. Chem. A 1997, 101, 8914-8925.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 8914-8925
-
-
Rovira, C.1
Kunc, K.2
Hutter, J.3
Ballone, P.4
Parrinello, M.5
-
42
-
-
6344220348
-
-
note
-
ax bond weakens with respect to MeCbl.
-
-
-
-
43
-
-
6344262449
-
-
note
-
Previous calculations on models of MeCbl and AdoCbl found a similar Co-C binding energy in both cases.10a
-
-
-
-
44
-
-
0000472226
-
-
Puckett, J. M., Jr.; Mitchell, M. B.; Hirota, S.; Marzilli, L. G. Inorg. Chem. 1996, 35, 4656-4662.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 4656-4662
-
-
Puckett Jr., J.M.1
Mitchell, M.B.2
Hirota, S.3
Marzilli, L.G.4
-
45
-
-
0025311327
-
-
(b) Nie, S.; Marzilli, P. A.; Marzilli, L. G.; Yu, N.-T. J. Chem. Soc., Chem. Commun. 1990, 770-771.
-
(1990)
J. Chem. Soc., Chem. Commun.
, pp. 770-771
-
-
Nie, S.1
Marzilli, P.A.2
Marzilli, L.G.3
Yu, N.-T.4
-
46
-
-
6344281245
-
-
note
-
ax frequency is largely overestimated in the calculations. It has been demonstrated experimentally that the identity of the lower axial ligand has essentially no effect on the Co-C stretching frequency in MeCbl derivatives.28a,30
-
-
-
-
47
-
-
0001195081
-
-
Dong, S.; Padmakumar, R.; Banerjee, R., Spiro, T. G. Inorg. Chim. Acta 1998, 270, 392-398.
-
(1998)
Inorg. Chim. Acta
, vol.270
, pp. 392-398
-
-
Dong, S.1
Padmakumar, R.2
Banerjee, R.3
Spiro, T.G.4
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