-
1
-
-
0034656831
-
-
and references therein
-
Szabó-Plánka, T.; Rockenbauer, A.; Korecz, L.; Nagy, D. Polyhedron 2001, 19, 1123-1131 and references therein.
-
(2001)
Polyhedron
, vol.19
, pp. 1123-1131
-
-
Szabó-Plánka, T.1
Rockenbauer, A.2
Korecz, L.3
Nagy, D.4
-
2
-
-
0004273406
-
-
Spiro, T. G., Ed.; Metal Ions in Biology 3; Wiley: New York
-
Gray, H. B.; Solomon, E. I. In Copper Proteins; Spiro, T. G., Ed.; Metal Ions in Biology 3; Wiley: New York, 1981.
-
(1981)
Copper Proteins
-
-
Gray, H.B.1
Solomon, E.I.2
-
3
-
-
18344369706
-
-
Burns, C. S.; Aronoff-Spencer, E.; Dunham, C. M.; Lario, P.; Avdievich, N. I.; Antholine, W. E.; Olmstead M. M.; Vrielink, A.; Gerfen, G. J.; Peisach, J.; Scott, W. G.; Millhauser, G. L. Biochemistry 2002, 41, 3991-4001.
-
(2002)
Biochemistry
, vol.41
, pp. 3991-4001
-
-
Burns, C.S.1
Aronoff-Spencer, E.2
Dunham, C.M.3
Lario, P.4
Avdievich, N.I.5
Antholine, W.E.6
Olmstead, M.M.7
Vrielink, A.8
Gerfen, G.J.9
Peisach, J.10
Scott, W.G.11
Millhauser, G.L.12
-
5
-
-
33751141891
-
-
Weckhuysen, B. M.; Verberckmoes, A. A.; Vannijvel, I. P.; Pelgrims, J. A.; Buskens, P. L.; Jacobs, P. A.; Schoonheydt, R. A. Angew. Chem., Int. Ed. Engl. 1995, 34, 2652-2654.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 2652-2654
-
-
Weckhuysen, B.M.1
Verberckmoes, A.A.2
Vannijvel, I.P.3
Pelgrims, J.A.4
Buskens, P.L.5
Jacobs, P.A.6
Schoonheydt, R.A.7
-
6
-
-
0034703707
-
-
Grammen, R.; Manikandan, P.; Gao, Y.; Shane, T.; Shane, J. J.; Schoonheydt, R. A.; Weckhuysen, B. M.; Goldfarb, D. J. Am. Chem. Soc. 2000, 122, 11488-11496.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 11488-11496
-
-
Grammen, R.1
Manikandan, P.2
Gao, Y.3
Shane, T.4
Shane, J.J.5
Schoonheydt, R.A.6
Weckhuysen, B.M.7
Goldfarb, D.8
-
7
-
-
0035847565
-
-
Manikandan, P.; Epel, B.;, Goldfarb, D. Inorg. Chem. 2001, 40, 781-787.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 781-787
-
-
Manikandan, P.1
Epel, B.2
Goldfarb, D.3
-
9
-
-
0035743911
-
-
Epel, B.; Pöppl, A.; Manikandan, P.; Vega S.; Goldfarb, D. J. Magn. Reson. 2001, 148, 388-397.
-
(2001)
J. Magn. Reson.
, vol.148
, pp. 388-397
-
-
Epel, B.1
Pöppl, A.2
Manikandan, P.3
Vega, S.4
Goldfarb, D.5
-
10
-
-
0030218597
-
-
Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974-12980.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12974-12980
-
-
Kohn, W.1
Becke, A.D.2
Parr, R.G.3
-
13
-
-
0035837972
-
-
Carl, P. J.; Isley, S. L.; Larsen, S. C. J. Phys. Chem. A. 2001, 105, 4563-4573.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 4563-4573
-
-
Carl, P.J.1
Isley, S.L.2
Larsen, S.C.3
-
14
-
-
4243311495
-
-
Pierloot, K.; Delabie, A.; Ribbing, C.; Verberckmoes, A. A.; Schoonheydt, R. J. Phys. Chem. B 1998, 102, 10789-10798.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 10789-10798
-
-
Pierloot, K.1
Delabie, A.2
Ribbing, C.3
Verberckmoes, A.A.4
Schoonheydt, R.5
-
15
-
-
0034922471
-
-
Pierloot, K.; Delabie, A.; Groothaert, M. H.; Schoonheydt, R. Phys. Chem. Chem. Phys. 2001, 11, 2174-2183.
-
(2001)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 2174-2183
-
-
Pierloot, K.1
Delabie, A.2
Groothaert, M.H.3
Schoonheydt, R.4
-
16
-
-
0034604045
-
-
Cheng, H. Y.; Yang, E.; Lai, C. J.; Chao, K. J.; Wei, A. C.; Lee, J. F. J. Phys. Chem. B 2000, 104, 4195-4203.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 4195-4203
-
-
Cheng, H.Y.1
Yang, E.2
Lai, C.J.3
Chao, K.J.4
Wei, A.C.5
Lee, J.F.6
-
18
-
-
0034721434
-
-
Malkina, O. L.; Vaara, J.; Schimmelpfennig, B.; Munzarova, M.; Malkin, V.; Kaupp, M. J. Am. Chem. Soc. 2000, 122, 9206-9218.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 9206-9218
-
-
Malkina, O.L.1
Vaara, J.2
Schimmelpfennig, B.3
Munzarova, M.4
Malkin, V.5
Kaupp, M.6
-
20
-
-
0036605316
-
-
Kaupp, M.; Reviakine, R.; Malkina, O. L.; Arbuznikov, A.; Schimmelpfennig, B.; Malkin, V. J. Comput. Chem. 2001, 23, 794-803.
-
(2001)
J. Comput. Chem.
, vol.23
, pp. 794-803
-
-
Kaupp, M.1
Reviakine, R.2
Malkina, O.L.3
Arbuznikov, A.4
Schimmelpfennig, B.5
Malkin, V.6
-
22
-
-
0001368303
-
-
van Lenthe, E.; Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1997, 107, 2488-2498.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 2488-2498
-
-
Van Lenthe, E.1
Wormer, P.E.S.2
Van Der Avoird, A.3
-
23
-
-
0037118402
-
-
Neyman, K. M.; Ganyushin, D. I.; Matveev, A. V.; Nasluzov, V. A. J. Phys. Chem. A. 2002, 106, 5022-5030.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 5022-5030
-
-
Neyman, K.M.1
Ganyushin, D.I.2
Matveev, A.V.3
Nasluzov, V.A.4
-
24
-
-
0346273550
-
-
Rinkevicius, Z.; Telyatnyk, L.; Salek, P.; Vahtras, O.; Agren, H. J. Phys. Chem. 2003, 119, 10489-10496.
-
(2003)
J. Phys. Chem.
, vol.119
, pp. 10489-10496
-
-
Rinkevicius, Z.1
Telyatnyk, L.2
Salek, P.3
Vahtras, O.4
Agren, H.5
-
25
-
-
77956723702
-
-
Engels, B.; Eriksson, L. A.; Lunell, S. Adv. Quantum Chem. 1996, 27, 297-396.
-
(1996)
Adv. Quantum Chem.
, vol.27
, pp. 297-396
-
-
Engels, B.1
Eriksson, L.A.2
Lunell, S.3
-
29
-
-
0000092151
-
-
van Lenthe, E.; van der Avoird, A.; Wormer, E. S. J. Chem. Phys. 1998, 108, 4783-4796.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4783-4796
-
-
Van Lenthe, E.1
Van Der Avoird, A.2
Wormer, E.S.3
-
31
-
-
1442282173
-
-
Arbuznikov, A. V.; Vaara, J.; Kaupp, M. J. Chem. Phys. 2004, 120, 2127-2139.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 2127-2139
-
-
Arbuznikov, A.V.1
Vaara, J.2
Kaupp, M.3
-
32
-
-
1542378734
-
-
Solomon E. I.; Szilagyi, R. K.; George S. D.; Basumallick, L. Chem. Rev. 2004, 104, 419-458.
-
(2004)
Chem. Rev.
, vol.104
, pp. 419-458
-
-
Solomon, E.I.1
Szilagyi, R.K.2
George, S.D.3
Basumallick, L.4
-
33
-
-
84962440962
-
-
Szilagyi, R. K.; Metz, M.; Solomon, E. I. J. Phys. Chem. B 2002, 106, 2994-3007.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 2994-3007
-
-
Szilagyi, R.K.1
Metz, M.2
Solomon, E.I.3
-
35
-
-
4544379037
-
-
Kaupp, M., Bühl, M., Malkin, V., Eds.; Wiley-VCH; and other chapters in the same volume
-
Neese, F. In The Quantum Chemical Calculation of NMR and EPR Properties. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V., Eds.; Wiley-VCH: 2004; and other chapters in the same volume.
-
(2004)
The Quantum Chemical Calculation of NMR and EPR Properties. Theory and Applications
-
-
Neese, F.1
-
37
-
-
84966781578
-
-
Miller, J. S., Drillon, M., Eds.
-
Neese, F.; Solomon, E. I. In Wiley series: Magnetoscience -From Molecules to Materials; Miller, J. S., Drillon, M., Eds.; 2003; Vol. IV, pp 345-466.
-
(2003)
Wiley Series: Magnetoscience - From Molecules to Materials
, vol.4
, pp. 345-466
-
-
Neese, F.1
Solomon, E.I.2
-
39
-
-
0034614091
-
-
Munzarova, M.; Kubacek, P.; Kaupp, M. J. Am. Chem. Soc. 2000, 122, 11900-11913.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 11900-11913
-
-
Munzarova, M.1
Kubacek, P.2
Kaupp, M.3
-
41
-
-
0037026804
-
-
Arieli, D.; Delabie, A.; Groothaert, M.; Pierloot, K.; Goldfarb, D. J. Phys. Chem. B 2002, 106, 9086-9097.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 9086-9097
-
-
Arieli, D.1
Delabie, A.2
Groothaert, M.3
Pierloot, K.4
Goldfarb, D.5
-
44
-
-
4544270521
-
-
Garcia Serres, R.; Grapperhaus, C. A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. J. Am. Chem. Soc. 2004.
-
(2004)
J. Am. Chem. Soc.
-
-
Garcia Serres, R.1
Grapperhaus, C.A.2
Bothe, E.3
Bill, E.4
Weyhermüller, T.5
Neese, F.6
Wieghardt, K.7
-
45
-
-
1542366648
-
-
Sinnecker, S.; Noodleman, L.; Neese, F.; Lubitz, W. J. Am. Chem. Soc. 2004, 126, 2613-2622.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 2613-2622
-
-
Sinnecker, S.1
Noodleman, L.2
Neese, F.3
Lubitz, W.4
-
46
-
-
1642412610
-
-
Sinnecker, S.; Neese, F.; Lubitz, W. J. Am. Chem. Soc. 2004,126, 3280-3290.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 3280-3290
-
-
Sinnecker, S.1
Neese, F.2
Lubitz, W.3
-
47
-
-
1242319474
-
-
Van Gastel, M.; Lassman, G.; Lubitz, W.; Neese, F. J. Am. Chem. Soc. 2004, 126, 2237-2246.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 2237-2246
-
-
Van Gastel, M.1
Lassman, G.2
Lubitz, W.3
Neese, F.4
-
49
-
-
0011505570
-
-
Wiley-Interscience & Sons: New York
-
Ott, D. G. Synthesis with stable isotopes. Wiley-Interscience & Sons: New York, 1981; pp 33, 35, 161.
-
(1981)
Synthesis with Stable Isotopes
, pp. 33
-
-
Ott, D.G.1
-
51
-
-
0000439127
-
-
Goldfarb, D.; Fauth, J. M.; Tor, Y.; Shanzer, A. J. Am. Chem. Soc. 1991, 113, 1941-1948.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 1941-1948
-
-
Goldfarb, D.1
Fauth, J.M.2
Tor, Y.3
Shanzer, A.4
-
52
-
-
0000511559
-
-
Shane, J. J.; Gromov I.; Vega, S.; Goldfarb, D. Rev. Sci. Instrum. 1998, 69, 3357-3364.
-
(1998)
Rev. Sci. Instrum.
, vol.69
, pp. 3357-3364
-
-
Shane, J.J.1
Gromov, I.2
Vega, S.3
Goldfarb, D.4
-
53
-
-
0002214132
-
-
Fauth, J. M.; Schweiger, A.; Braunschweiler, L.; Forrer J.; Ernst, R. R. J. Magn. Reson. 1986, 66, 74-85.
-
(1986)
J. Magn. Reson.
, vol.66
, pp. 74-85
-
-
Fauth, J.M.1
Schweiger, A.2
Braunschweiler, L.3
Forrer, J.4
Ernst, R.R.5
-
54
-
-
0033155758
-
-
Gromov, I.; Krymov, V.; Manikandan, P.; Arieli, D.; Goldfarb, D. J. Magn. Reson. 1999, 139, 8-17.
-
(1999)
J. Magn. Reson.
, vol.139
, pp. 8-17
-
-
Gromov, I.1
Krymov, V.2
Manikandan, P.3
Arieli, D.4
Goldfarb, D.5
-
57
-
-
0041968417
-
-
Epel, B.; Arieli, D.; Baute, D.; Goldfarb, D. J. Magn. Reson. 2003, 164, 78-83.
-
(2003)
J. Magn. Reson.
, vol.164
, pp. 78-83
-
-
Epel, B.1
Arieli, D.2
Baute, D.3
Goldfarb, D.4
-
61
-
-
33845376623
-
-
Hurst, G. C.; Henderson, T. A.; Kreilick, R. W. J. Am. Chem. Soc. 1985, 107, 7299-7303.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 7299-7303
-
-
Hurst, G.C.1
Henderson, T.A.2
Kreilick, R.W.3
-
62
-
-
4243539377
-
-
Ahlrichs, R.; Bär, M.; Häsner, M.; Horn , H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165-169.
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165-169
-
-
Ahlrichs, R.1
Bär, M.2
Häsner, M.3
Horn, H.4
Kölmel, C.5
-
64
-
-
0345491105
-
-
Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
65
-
-
26344435738
-
-
Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571-2577
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
66
-
-
84961980743
-
-
Klamt, A.; Schürmann, G. J. J. Chem. Soc., Perkin Trans. 1993, 2, 799-805.
-
(1993)
J. Chem. Soc., Perkin Trans.
, vol.2
, pp. 799-805
-
-
Klamt, A.1
Schürmann, G.J.2
-
68
-
-
34047136122
-
-
Max Planck Institute for Bioinorganic Chemistry: Mülheim an der Ruhr, Germany, unpublished
-
Neese, F. ORCA-an ab initio, DFTand semiempirical program package, version 2.2-74; Max Planck Institute for Bioinorganic Chemistry: Mülheim an der Ruhr, Germany, unpublished.
-
ORCA - An Ab Initio, DFTand Semiempirical Program Package, Version 2.2-74
-
-
Neese, F.1
-
70
-
-
4544367402
-
-
Relevant documentation can be downloaded from http://laaksonen.csc.fi/ gopenmol.
-
-
-
-
71
-
-
0033568818
-
-
de Bruin, T. J. M.; Marcelis, A. N. T.; Zuilhof, H.; Sudholter, E. J. R. Phys. Chem. Chem. Phys. 1999, 1, 4157-4163.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 4157-4163
-
-
De Bruin, T.J.M.1
Marcelis, A.N.T.2
Zuilhof, H.3
Sudholter, E.J.R.4
-
72
-
-
0000242143
-
-
Höfer, P.; Grupp, A.; Nebenführ, H.; Mehring, M. Chem. Phys. Lett. 1986, 132, 279-282.
-
(1986)
Chem. Phys. Lett.
, vol.132
, pp. 279-282
-
-
Höfer, P.1
Grupp, A.2
Nebenführ, H.3
Mehring, M.4
-
74
-
-
4544291359
-
-
note
-
2H quadrupole splitting, which is around 0.3 MHz.
-
-
-
-
77
-
-
4544361278
-
-
note
-
13C peak intensity originates from complex B and the contribution of complex A is minor.
-
-
-
-
78
-
-
4544387323
-
-
note
-
The rejection was done by finding a best fit linear relationship for the reference samples and labeling as bad points the ones that deviate from this line by more than 30%, which approximately represent the span of the references compounds.
-
-
-
-
80
-
-
0016260535
-
-
In fact the two imidazole nitrogens undergo rapid tautomeric exchange. The pyridine rather than the pyrrole nitrogen is, however, more likely to coordinate to copper. (See Sundberg, R. J.; Martin, R. B. Chem. Rev. 1974, 74(4), 471.)
-
(1974)
Chem. Rev.
, vol.74
, Issue.4
, pp. 471
-
-
Sundberg, R.J.1
Martin, R.B.2
-
82
-
-
0029866476
-
-
Kofman, V.; Farver, O.; Pecht, I.; Goldfarb, D. J. Am. Chem. Soc. 1996, 118, 1201-1206.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 1201-1206
-
-
Kofman, V.1
Farver, O.2
Pecht, I.3
Goldfarb, D.4
-
84
-
-
0031907169
-
-
Neese, F.; Kappl R., Hütterman, J.; Zumft, W. G.; Kroneck, P. M. H. J. Bioinorg. Chem. 1998, 3, 53-67.
-
(1998)
J. Bioinorg. Chem.
, vol.3
, pp. 53-67
-
-
Neese, F.1
Kappl, R.2
Hütterman, J.3
Zumft, W.G.4
Kroneck, P.M.H.5
-
85
-
-
0036703952
-
-
Arieli, D.; Strohmaier, K. G.; Vaughan, D. E. W.; Goldfarb, D. J. Phys. Chem. B 2002, 106, 7509-7519.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 7509-7519
-
-
Arieli, D.1
Strohmaier, K.G.2
Vaughan, D.E.W.3
Goldfarb, D.4
|