-
4
-
-
0028191707
-
-
Andrew, C. R.; Yeom, H.; Valentine, J. S.; Karlsson, B. G.; Bonander, N.; Pouderoyen, G. v.; Canters, G. W.; Loehr, T. M.; Sanders-Loehr, J. J. Am. Chem. Soc. 1994, 116, 11489.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 11489
-
-
Andrew, C.R.1
Yeom, H.2
Valentine, J.S.3
Karlsson, B.G.4
Bonander, N.5
Pouderoyen, G.V.6
Canters, G.W.7
Loehr, T.M.8
Sanders-Loehr, J.9
-
5
-
-
0000451583
-
-
Ling, J.; Nestor, L. P.; Czernuszewicz, R. S.; Spiro, T. G.; Fraczkiewicz, R.; Sharma, K. D.; Loehr, T. M.; Sanders-Loehr, J. J. Am. Chem. Soc. 1994, 116, 7682.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 7682
-
-
Ling, J.1
Nestor, L.P.2
Czernuszewicz, R.S.3
Spiro, T.G.4
Fraczkiewicz, R.5
Sharma, K.D.6
Loehr, T.M.7
Sanders-Loehr, J.8
-
6
-
-
0029054416
-
-
Michaud-Soret, I.; Andersson, K. K.; Que, L., Jr.; Haavik, J. Biochemistry 1995, 34, 5504.
-
(1995)
Biochemistry
, vol.34
, pp. 5504
-
-
Michaud-Soret, I.1
Andersson, K.K.2
Que L., Jr.3
Haavik, J.4
-
7
-
-
0029926099
-
-
Nakamura, N.; Matsuzaki, R.; Choi, Y. H.; Tanizawa, K.; Sanders-Loehr, J. J. Biol. Chem. 1996, 271, 4718.
-
(1996)
J. Biol. Chem.
, vol.271
, pp. 4718
-
-
Nakamura, N.1
Matsuzaki, R.2
Choi, Y.H.3
Tanizawa, K.4
Sanders-Loehr, J.5
-
8
-
-
0000582319
-
-
Takahashi, S.; Ishikawa, K.; Takeuchi, N.; Ikeda-Saito, M.; Yoshida, T.; Rousseau, D. L. J. Am. Chem. Soc. 1995, 117, 6002.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 6002
-
-
Takahashi, S.1
Ishikawa, K.2
Takeuchi, N.3
Ikeda-Saito, M.4
Yoshida, T.5
Rousseau, D.L.6
-
9
-
-
0030189666
-
-
For example, see: Zhou, X.; Wheeless, C. J. M.; Liu, R. Vib. Spectrosc. 1996, 12, 53.
-
(1996)
Vib. Spectrosc.
, vol.12
, pp. 53
-
-
Zhou, X.1
Wheeless, C.J.M.2
Liu, R.3
-
11
-
-
85034135718
-
-
note
-
Abbreviations are as follows: DFT, density functional theory; LSD, local spin density; VWN, Vosko - Wilk - Nusair; BP, Becke - Perdew nonlocal corrections to the exchange energy; RHF, restricted Hartree - Fock; UHF, unrestricted Hartree - Fock; DZVP, double-ξ split-valence plus polarization; cat, catecholate; 4mecat, 4-methyl-catecholate; PDA, N-(2-pyridylmethyl)-N-(carboxymethyl)glycinate; NTB, N-tris(2-benzimidazolyl-methyl)amine, DOPA, 3-(3,4)-dihydroxyphenyl)-alanine; DHBN, 3,4-dihydroxybenzonitrile, TH, tyrosine hydroxylase; DHO, diatomic harmonic oscillator; 1,2-CTD, catechol 1,2-dioxygenase; ox, oxalate.
-
-
-
-
13
-
-
0001466917
-
-
(b) Papai, I.; Mink, J.; Fournier, R.; Salahub, D. R. J. Phys. Chem. 1993, 97, 9986.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 9986
-
-
Papai, I.1
Mink, J.2
Fournier, R.3
Salahub, D.R.4
-
14
-
-
0000957865
-
-
Casteel, W. J. J.; Dixon, D. A.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 1996, 35, 4310.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 4310
-
-
Casteel, W.J.J.1
Dixon, D.A.2
Mercier, H.P.A.3
Schrobilgen, G.J.4
-
19
-
-
85034136853
-
-
Ph.D. Thesis, University of Minnesota, Minneapolis
-
(b) Cox, D. D. Ph.D. Thesis, University of Minnesota, Minneapolis, 1988.
-
(1988)
-
-
Cox, D.D.1
-
21
-
-
0023492518
-
-
Kemal, C.; Louis-Flamberg, P.; Krupinski-Olsen, R.; Shorter, A. L. Biochemistry 1987, 26, 7064.
-
(1987)
Biochemistry
, vol.26
, pp. 7064
-
-
Kemal, C.1
Louis-Flamberg, P.2
Krupinski-Olsen, R.3
Shorter, A.L.4
-
23
-
-
0347218308
-
-
Bertini, I., Drago, R. S., Luchinat, C., Eds.; D. Riedel Publishing Company: Dordrecht
-
Que, L., Jr.; Lauffer, R. B.; Heistand, R. H., II. In The coordination chemistry of metalloenzymes; Bertini, I., Drago, R. S., Luchinat, C., Eds.; D. Riedel Publishing Company: Dordrecht, 1983; p 265.
-
(1983)
The Coordination Chemistry of Metalloenzymes
, pp. 265
-
-
Que L., Jr.1
Lauffer, R.B.2
Heistand R.H. II3
-
24
-
-
0026475112
-
-
Siu, D. C.-T.; Orville, A. M.; Lipscomb, J. D.; Ohlendorf, D. H.; Que, L., Jr. Biochemistry 1992, 31, 10443.
-
(1992)
Biochemistry
, vol.31
, pp. 10443
-
-
Siu, D.C.-T.1
Orville, A.M.2
Lipscomb, J.D.3
Ohlendorf, D.H.4
Que L., Jr.5
-
25
-
-
0024232648
-
-
Andersson, K. K.; Cox, D. D.; Que, L., Jr.; Flatmark, T.; Haavik, J. J. Biol. Chem. 1988, 263, 18621.
-
(1988)
J. Biol. Chem.
, vol.263
, pp. 18621
-
-
Andersson, K.K.1
Cox, D.D.2
Que L., Jr.3
Flatmark, T.4
Haavik, J.5
-
26
-
-
0026776588
-
-
Andersson, K. K.; Vassort, C.; Brennan, B.; Que, L., Jr.; Haavik, J.; Flatmark, T.; Gros, F.; Thibault, J. Biochem. J. 1992, 284, 687.
-
(1992)
Biochem. J.
, vol.284
, pp. 687
-
-
Andersson, K.K.1
Vassort, C.2
Brennan, B.3
Que L., Jr.4
Haavik, J.5
Flatmark, T.6
Gros, F.7
Thibault, J.8
-
27
-
-
0028885692
-
-
+, where 4-R-cat is the dianion of 3,4-dihydroxybenzonitrile, 3,4-dihydroxybenzaldehyde, and 3,4-dihydroxyacetophenone, respectively.
-
(1995)
Biochemistry
, vol.34
, pp. 15219
-
-
Nelson, M.J.1
Brennan, B.A.2
Chase, D.B.3
Cowling, R.A.4
Grove, G.N.5
Scarrow, R.C.6
-
28
-
-
2542545206
-
-
Taylor, S. W.; Chase, D. B.; Emptage, M. H.; Nelson, M. J.; Waite, J. H. Inorg. Chem. 1996, 35, 7572.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 7572
-
-
Taylor, S.W.1
Chase, D.B.2
Emptage, M.H.3
Nelson, M.J.4
Waite, J.H.5
-
30
-
-
0345957048
-
-
Oxford Molecular Group PLC: Oxford OX4 4GA, U. K.
-
UniChem, versions 2.3, 3.0, 4.0; Oxford Molecular Group PLC: Oxford OX4 4GA, U. K., 1994-1997.
-
(1994)
UniChem, Versions 2.3, 3.0, 4.0
-
-
-
31
-
-
0000216001
-
-
(a) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
34
-
-
0011083273
-
-
For a discussion of DFT calculations of vibrational frequencies, see for example the following: (a) Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16502
-
-
Scott, A.P.1
Radom, L.2
-
36
-
-
0001470765
-
-
Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
-
(1992)
Can. J. Chem.
, vol.70
, pp. 560
-
-
Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
-
40
-
-
0000597537
-
-
(b) Caminati, W.; Bernardo, d. S.; Schäfer, L.; Kulp-Newton, S. Q.; Siam, K. J. Mol. Struct. 1990, 240, 263.
-
(1990)
J. Mol. Struct.
, vol.240
, pp. 263
-
-
Caminati, W.1
Bernardo, D.S.2
Schäfer, L.3
Kulp-Newton, S.Q.4
Siam, K.5
-
50
-
-
0003995772
-
-
Martinho Simôes, J. A., Ed.; Kluwer Academic Publishers; Netherlands
-
Zerovalent transition metals with one or two ligands have been used extensively by Siegbahn, Blomberg, and co-workers in model studies of organometallic reaction mechanisms and energetics. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M.; Wennerberg, J. In Energetics of Organometallic Species; Martinho Simôes, J. A., Ed.; Kluwer Academic Publishers; Netherlands, 1992; pp 387-421. Also, for example, see: Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. It was concluded that many trends seen across the transition metal rows in the periodic table can be understood from the properties of these models but that also ligand effects may be significant.
-
(1992)
Energetics of Organometallic Species
, pp. 387-421
-
-
Blomberg, M.R.A.1
Siegbahn, P.E.M.2
Svensson, M.3
Wennerberg, J.4
-
51
-
-
0001302980
-
-
Zerovalent transition metals with one or two ligands have been used extensively by Siegbahn, Blomberg, and co-workers in model studies of organometallic reaction mechanisms and energetics. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M.; Wennerberg, J. In Energetics of Organometallic Species; Martinho Simôes, J. A., Ed.; Kluwer Academic Publishers; Netherlands, 1992; pp 387-421. Also, for example, see: Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. It was concluded that many trends seen across the transition metal rows in the periodic table can be understood from the properties of these models but that also ligand effects may be significant.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 7722
-
-
Siegbahn, P.E.M.1
-
52
-
-
0017319321
-
-
Raymond, K. N.; Isied, S. S.; Brown, L. D.; Fronczek, F. R.; Nibert, J. N. J. Am. Chem. Soc. 1976, 98, 1767.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 1767
-
-
Raymond, K.N.1
Isied, S.S.2
Brown, L.D.3
Fronczek, F.R.4
Nibert, J.N.5
-
53
-
-
0003692620
-
-
Andersson, B. F.; Buckingham, D. A.; Robertson, G. B.; Webb, J. Acta Crystallogr. B 1982, 38, 1927.
-
(1982)
Acta Crystallogr. B
, vol.38
, pp. 1927
-
-
Andersson, B.F.1
Buckingham, D.A.2
Robertson, G.B.3
Webb, J.4
-
54
-
-
0002216512
-
-
Lauffer, R. B.; Heistand, R. H., II.; Que, L., Jr. Inorg. Chem. 1983, 22, 50.
-
(1983)
Inorg. Chem.
, vol.22
, pp. 50
-
-
Lauffer, R.B.1
Heistand R.H. II2
Que L., Jr.3
-
55
-
-
33748238499
-
-
Koch, W. O.; Kruger, H. J. Angev. Chem., Int. Ed. Engl. 1996, 34, 2671.
-
(1996)
Angev. Chem., Int. Ed. Engl.
, vol.34
, pp. 2671
-
-
Koch, W.O.1
Kruger, H.J.2
-
56
-
-
0012372897
-
-
Grillo, V. A.; Hanson, G. R.; Wang, D. M.; Hambley, T. W.; Gahan, L. R.; Murray, K. S.; Moubaraki, B.; Hawkins, C. J. Inorg. Chem. 1996, 35, 3568.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 3568
-
-
Grillo, V.A.1
Hanson, G.R.2
Wang, D.M.3
Hambley, T.W.4
Gahan, L.R.5
Murray, K.S.6
Moubaraki, B.7
Hawkins, C.J.8
-
57
-
-
0038452151
-
-
Hartl, F.; Barbaro, P.; Bell, I. M.; Clark, R. J. H.; Snoeck, T. L.; Vlcek, A., Jr. Inorg. Chim. Acta 1996, 252, 157.
-
(1996)
Inorg. Chim. Acta
, vol.252
, pp. 157
-
-
Hartl, F.1
Barbaro, P.2
Bell, I.M.3
Clark, R.J.H.4
Snoeck, T.L.5
Vlcek A., Jr.6
-
58
-
-
0008082939
-
-
Declercq, J. P.; Feneau-Dupont, J.; Ladriere, J. Polyhedron 1993, 12, 1031.
-
(1993)
Polyhedron
, vol.12
, pp. 1031
-
-
Declercq, J.P.1
Feneau-Dupont, J.2
Ladriere, J.3
-
59
-
-
0002625084
-
-
Merrachi, E. H.; Mentzen, B. F.; Chassagneux, F.; Bouix, J. Rev. Chim. Miner. 1987, 24, 56.
-
(1987)
Rev. Chim. Miner.
, vol.24
, pp. 56
-
-
Merrachi, E.H.1
Mentzen, B.F.2
Chassagneux, F.3
Bouix, J.4
-
60
-
-
49749192702
-
-
Schmelz, M. J.; Miyazawa, T.; Mizushima, S.-i.; Lane, T. J.; Quagliano, J. V. Spectrochim. Acta 1957, 9, 51.
-
(1957)
Spectrochim. Acta
, vol.9
, pp. 51
-
-
Schmelz, M.J.1
Miyazawa, T.2
Mizushima, S.-I.3
Lane, T.J.4
Quagliano, J.V.5
-
61
-
-
0006200453
-
-
(a) Fujita, J.; Martell, A. E.; Nakamoto, K. J. Chem. Phys. 1962, 36, 324.
-
(1962)
J. Chem. Phys.
, vol.36
, pp. 324
-
-
Fujita, J.1
Martell, A.E.2
Nakamoto, K.3
-
62
-
-
36849139643
-
-
(b) Fujita, J.; Martell, A. E.; Nakamoto, K. J. Chem. Phys. 1962, 36, 331.
-
(1962)
J. Chem. Phys.
, vol.36
, pp. 331
-
-
Fujita, J.1
Martell, A.E.2
Nakamoto, K.3
-
63
-
-
0347218293
-
-
Vaisserman, J.; Lucas, M. R. Compt. Rend. Acad. Sci. Paris, B 1970, 270, 948.
-
(1970)
Compt. Rend. Acad. Sci. Paris, B
, vol.270
, pp. 948
-
-
Vaisserman, J.1
Lucas, M.R.2
-
66
-
-
0001615959
-
-
Siegel, H., Siegel, A., Eds.; Marcel Dekker: New York
-
(a) Lipscomb, J. D.; Orville, A. M. In Metal Ions in Biological Systems; Siegel, H., Siegel, A., Eds.; Marcel Dekker: New York, 1992; Vol. 28, p 243.
-
(1992)
Metal Ions in Biological Systems
, vol.28
, pp. 243
-
-
Lipscomb, J.D.1
Orville, A.M.2
-
67
-
-
0030954878
-
-
(b) Elgren, T. E.; Orville, A. M.; Kelly, K. A.; Lipscomb, J. D.; Ohlendorf, D. H.; Que, L. Biochemistry 1997, 36, 11504.
-
(1997)
Biochemistry
, vol.36
, pp. 11504
-
-
Elgren, T.E.1
Orville, A.M.2
Kelly, K.A.3
Lipscomb, J.D.4
Ohlendorf, D.H.5
Que, L.6
-
68
-
-
33845379846
-
-
Pyrz, J. W.; Roe, A. L.; Stern, L. J.; Que, L., Jr. J. Am. Chem. Soc. 1985, 107, 614.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 614
-
-
Pyrz, J.W.1
Roe, A.L.2
Stern, L.J.3
Que L., Jr.4
|