-
1
-
-
33845280269
-
-
Bottino, F.; Di Grazia, M.; Finocchiaro, P.; Fronczek, F. R.; Mamo, A.; Pappalardo, S. J. Org. Chem. 1988, 53, 3521-3529.
-
(1988)
J. Org. Chem.
, vol.53
, pp. 3521-3529
-
-
Bottino, F.1
Di Grazia, M.2
Finocchiaro, P.3
Fronczek, F.R.4
Mamo, A.5
Pappalardo, S.6
-
2
-
-
84986413087
-
-
Alpha, B.; Anklam, E.; Deschenaux, R.; Lehn, J.-M.; Pietraskiewicz, M. Helv. Chim. Acta 1988, 71, 1042-1052.
-
(1988)
Helv. Chim. Acta
, vol.71
, pp. 1042-1052
-
-
Alpha, B.1
Anklam, E.2
Deschenaux, R.3
Lehn, J.-M.4
Pietraskiewicz, M.5
-
3
-
-
33748238499
-
-
Koch, W. O.; Kruger, H.-J. Angew. Chem., Int. Ed. Engl. 1995, 34, 2671-2674.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 2671-2674
-
-
Koch, W.O.1
Kruger, H.-J.2
-
4
-
-
26944477646
-
-
note
-
2, N,N′-dimethyl-2,11-diaza[3,3](2,6)pyridinophane; SOMO, single occupied molecular orbital; TD-DFT, time-dependent density functional theory; terpy, 2,2′:6′,2″-terpyridine; UV-vis, ultraviolet-visible.
-
-
-
-
5
-
-
0035528072
-
-
Un, S.; Dorlet, P.; Rutherford, A. W. Appl. Magn. Reson. 2001, 21, 341-361.
-
(2001)
Appl. Magn. Reson.
, vol.21
, pp. 341-361
-
-
Un, S.1
Dorlet, P.2
Rutherford, A.W.3
-
6
-
-
0002652403
-
-
Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Eldershaw, C.; Gates, K. E.; Burrage, K.; Hanson, G. R. Mol. Phys. Rep. 1999, 26, 60-84.
-
(1999)
Mol. Phys. Rep.
, vol.26
, pp. 60-84
-
-
Griffin, M.1
Muys, A.2
Noble, C.3
Wang, D.4
Eldershaw, C.5
Gates, K.E.6
Burrage, K.7
Hanson, G.R.8
-
9
-
-
0003462939
-
-
Report ORNL-5138; Oak Ridge National Laboratory: Oak Ridge, TN
-
Johnson, C. K. ORTEPII; Report ORNL-5138; Oak Ridge National Laboratory: Oak Ridge, TN, 1976.
-
(1976)
ORTEPII
-
-
Johnson, C.K.1
-
10
-
-
0000778608
-
-
Walker, N.; Stuart, D. Acta Crystallogr., Sect. A 1983, 39, 158.
-
(1983)
Acta Crystallogr., Sect. A
, vol.39
, pp. 158
-
-
Walker, N.1
Stuart, D.2
-
13
-
-
0004133516
-
-
Gaussian Inc.: Pittsburgh, PA
-
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.
-
(1998)
Gaussian 98, Revision A.7
-
-
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 Jr., J.A.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..
-
15
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
16
-
-
0039209924
-
-
Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5829-5835
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
17
-
-
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
-
18
-
-
0141992275
-
-
Mantel, C.; Hassan, A. K.; Pécaut, J.; Deronzier, A.; Collomb, M.-N.; Duboc-Toia, C. J. Am. Chem. Soc. 2003, 125, 12337-12344.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 12337-12344
-
-
Mantel, C.1
Hassan, A.K.2
Pécaut, J.3
Deronzier, A.4
Collomb, M.-N.5
Duboc-Toia, C.6
-
19
-
-
33748663348
-
-
Núñez, P.; Elías, C.; Fuentes, J.; Solans, X.; Tressaud, A.; Marco de Lucas, M. C.; Rodríguez, F. J. Chem. Soc., Dalton Trans. 1997, 4335-4340.
-
(1997)
J. Chem. Soc., Dalton Trans.
, pp. 4335-4340
-
-
Núñez, P.1
Elías, C.2
Fuentes, J.3
Solans, X.4
Tressaud, A.5
Marco De Lucas, M.C.6
Rodríguez, F.7
-
20
-
-
19944371382
-
-
See note 58 in this paper
-
Hureau, C.; Blondin, G.; Charlot, M.-F.; Philouze, C.; Nierlich, M. Cesario, M.; Anxolabéhère-Mallart, E. Inorg. Chem. 2005, 44, 3669-3683. See note 58 in this paper.
-
(2005)
Inorg. Chem.
, vol.44
, pp. 3669-3683
-
-
Hureau, C.1
Blondin, G.2
Charlot, M.-F.3
Philouze, C.4
Nierlich, M.5
Cesario, M.6
Anxolabéhère-Mallart, E.7
-
21
-
-
0034653124
-
-
Simaan, J.; Poussereau, S.; Blondin, G.; Girerd, J.-J.; Defaye, D.; Philouze, C.; Guilhem, J.; Tchertanov, L. Inorg. Chim. Acta 2000, 299, 221-230.
-
(2000)
Inorg. Chim. Acta
, vol.299
, pp. 221-230
-
-
Simaan, J.1
Poussereau, S.2
Blondin, G.3
Girerd, J.-J.4
Defaye, D.5
Philouze, C.6
Guilhem, J.7
Tchertanov, L.8
-
22
-
-
0032721272
-
-
Brammer, L.; Bruton, E. A.; Sherwood, P. New J. Chem. 1999, 23, 965-968.
-
(1999)
New J. Chem.
, vol.23
, pp. 965-968
-
-
Brammer, L.1
Bruton, E.A.2
Sherwood, P.3
-
24
-
-
0000117925
-
-
Davis, T. S.; Fackler, J. P.; Weeks, M. J. Inorg. Chem. 1968, 7, 1994-2002.
-
(1968)
Inorg. Chem.
, vol.7
, pp. 1994-2002
-
-
Davis, T.S.1
Fackler, J.P.2
Weeks, M.J.3
-
25
-
-
0002130078
-
-
Allen, G. C.; El-Sharkawy, G. A. M.; Warren, K. D. Inorg. Chem. 1971, 10, 2538-2546.
-
(1971)
Inorg. Chem.
, vol.10
, pp. 2538-2546
-
-
Allen, G.C.1
El-Sharkawy, G.A.M.2
Warren, K.D.3
-
27
-
-
0141566517
-
-
Triller, M. U.; Pursche, D.; Hsieh, W.-Y.; Pecoraro, V. L.; Rompel, A.; Krebs, B. Inorg. Chem. 2003, 42, 6274-6283.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 6274-6283
-
-
Triller, M.U.1
Pursche, D.2
Hsieh, W.-Y.3
Pecoraro, V.L.4
Rompel, A.5
Krebs, B.6
-
28
-
-
0040070498
-
-
Pal, S. Olmstead, M. M.; Armstrong, W. H. Inorg. Chem. 1995, 34, 4708-4715.
-
(1995)
Inorg. Chem.
, vol.34
, pp. 4708-4715
-
-
Pal, S.1
Olmstead, M.M.2
Armstrong, W.H.3
-
29
-
-
0024819411
-
-
Dexheimer, S. L.; Gohdes, J. W.; Chan, M. K.; Hagen, K. S.; Armstrong, W. H.; Klein, M. P. J. Am. Chem. Soc. 1989, 111, 8923-8925.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8923-8925
-
-
Dexheimer, S.L.1
Gohdes, J.W.2
Chan, M.K.3
Hagen, K.S.4
Armstrong, W.H.5
Klein, M.P.6
-
30
-
-
0033583735
-
-
(a) Campbell, K. A.; Yikilmaz, E.; Grant, C. V.; Gregor, W.; Miller, A.-F.; Britt, R. D. J. Am. Chem. Soc. 1999, 121, 4714-4715.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 4714-4715
-
-
Campbell, K.A.1
Yikilmaz, E.2
Grant, C.V.3
Gregor, W.4
Miller, A.-F.5
Britt, R.D.6
-
31
-
-
0034810834
-
-
(b) Campbell, K. A.; Lashley, M. R.; Wyatt, J. K.; Nantz, M. H.; Britt, R. D. J. Am. Chem. Soc. 2001, 123, 5710-5719.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 5710-5719
-
-
Campbell, K.A.1
Lashley, M.R.2
Wyatt, J.K.3
Nantz, M.H.4
Britt, R.D.5
-
32
-
-
0030984055
-
-
(a) Goldberg, D. P.; Telser, J.; Krzystek, J.; Garrido Montalban, A.; Brunel, L.-C.; Barrett, A. G. M.; Hoffman, B. M. J. Am. Chem. Soc. 1997, 119, 8722-8723.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 8722-8723
-
-
Goldberg, D.P.1
Telser, J.2
Krzystek, J.3
Garrido Montalban, A.4
Brunel, L.-C.5
Barrett, A.G.M.6
Hoffman, B.M.7
-
33
-
-
0001483177
-
-
(b) Krzystek, J.; Telser, J.; Pardi, L. A.; Goldberg, D. P.; Hoffman, B. M.; Brunel, L.-C. Inorg. Chem. 1999, 38, 6121-6129.
-
(1999)
Inorg. Chem.
, vol.38
, pp. 6121-6129
-
-
Krzystek, J.1
Telser, J.2
Pardi, L.A.3
Goldberg, D.P.4
Hoffman, B.M.5
Brunel, L.-C.6
-
34
-
-
0034807902
-
-
(c) Krzystek, J.; Telser, J.; Hoffman, B. M.; Brunel, L.-C.; Licoccia, S. J. Am. Chem. Soc. 2001, 123, 7890-7897.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 7890-7897
-
-
Krzystek, J.1
Telser, J.2
Hoffman, B.M.3
Brunel, L.-C.4
Licoccia, S.5
-
35
-
-
0034619211
-
-
(d) Bendix, J.; Gray, H. B.; Golubkov, G.; Gross, Z. Chem. Commun. 2000, 1957-1958.
-
(2000)
Chem. Commun.
, pp. 1957-1958
-
-
Bendix, J.1
Gray, H.B.2
Golubkov, G.3
Gross, Z.4
-
37
-
-
0030724512
-
-
Barra, A.-L.; Gatteschi, D.; Sessoli, R.; Abbati, G. L.; Cornia, A.; Fabretti, A. C.; Uytterhoeven, M. G. Angew. Chem., Int. Ed. Engl. 1997, 36, 2329-2331.
-
(1997)
Angew. Chem., Int. Ed. Engl.
, vol.36
, pp. 2329-2331
-
-
Barra, A.-L.1
Gatteschi, D.2
Sessoli, R.3
Abbati, G.L.4
Cornia, A.5
Fabretti, A.C.6
Uytterhoeven, M.G.7
-
38
-
-
0035952507
-
-
Limburg, J.; Vrettos, J. S.; Crabtree, R. H.; Brudvig, G. W.; de Paula, J. C.; Hassan, A.; Barra, A.-L.; Duboc-Toia, C.; Collomb, M.-N. Inorg. Chem. 2001, 40, 1698-1703.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 1698-1703
-
-
Limburg, J.1
Vrettos, J.S.2
Crabtree, R.H.3
Brudvig, G.W.4
De Paula, J.C.5
Hassan, A.6
Barra, A.-L.7
Duboc-Toia, C.8
Collomb, M.-N.9
-
39
-
-
0037205841
-
-
Mossin, S.; Weihe, H.; Barra, A.-L. J. Am. Chem. Soc. 2002, 124, 8764-8765.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 8764-8765
-
-
Mossin, S.1
Weihe, H.2
Barra, A.-L.3
-
40
-
-
0038637376
-
-
Krzystek, J.; Yeagle, G. J.; Park, J.-H.; Britt, R. D.; Meisel, M. W., Brunel, L.-C.; Tesler, J. Inorg. Chem. 2003, 42, 4610-4618.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 4610-4618
-
-
Krzystek, J.1
Yeagle, G.J.2
Park, J.-H.3
Britt, R.D.4
Meisel, M.W.5
Brunel, L.-C.6
Tesler, J.7
-
41
-
-
0344305390
-
-
Tregenna-Piggott, P. L. W.; Weihe, H.; Barra, A.-L. Inorg. Chem. 2003, 42, 8504-8508.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 8504-8508
-
-
Tregenna-Piggott, P.L.W.1
Weihe, H.2
Barra, A.-L.3
-
42
-
-
12344321324
-
-
Aromí, G.; Telser, J.; Ozarowski, A.; Brunel, J.-C.; Stoeckli-Evans, H.-M.; Krzystek, J. Inorg. Chem. 2005, 44, 187-196.
-
(2005)
Inorg. Chem.
, vol.44
, pp. 187-196
-
-
Aromí, G.1
Telser, J.2
Ozarowski, A.3
Brunel, J.-C.4
Stoeckli-Evans, H.-M.5
Krzystek, J.6
-
43
-
-
26944455047
-
-
note
-
z), a multifrequency simulation is necessary. This was not the purpose of the present study.
-
-
-
-
45
-
-
26944442620
-
-
note
-
-1. For this qualitative discussion, we use an intermediate value.
-
-
-
-
46
-
-
0003482420
-
-
Lappert, M. F., Ed.; Physical Inorganic Chemistry, Monograph 1; Elsevier: Amsterdam, The Netherlands
-
Lever, A. B. P. In Inorganic Electronic Spectroscopy; Lappert, M. F., Ed.; Physical Inorganic Chemistry, Monograph 1; Elsevier: Amsterdam, The Netherlands, 1968.
-
(1968)
Inorganic Electronic Spectroscopy
-
-
Lever, A.B.P.1
-
48
-
-
0003833820
-
-
Nalewajski, R. F., Ed.; Springer Series Topics in Current Chemistry Springer: Berlin
-
Gros, E. K. U.; Dobson, J. F.; Petersilka, M. In Density Functional Theory; Nalewajski, R. F., Ed.; Springer Series Topics in Current Chemistry Vol. 181; Springer: Berlin, 1996.
-
(1996)
Density Functional Theory
, vol.181
-
-
Gros, E.K.U.1
Dobson, J.F.2
Petersilka, M.3
-
49
-
-
0012459223
-
-
Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Phys. Rev. Lett. 1996, 76, 1212-1215.
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 1212-1215
-
-
Petersilka, M.1
Gossmann, U.J.2
Gross, E.K.U.3
|