-
1
-
-
0001345409
-
-
(a) Lahlil, K.; Moradpour, A.; Bowlas, C.; Menou, F.; Cassoux, P.; Bonvoisin, J.; Launay, J.-P.; Dive, G.; Dehareng, D. J. Am. Chem. Soc. 1995, 117, 9995.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 9995
-
-
Lahlil, K.1
Moradpour, A.2
Bowlas, C.3
Menou, F.4
Cassoux, P.5
Bonvoisin, J.6
Launay, J.-P.7
Dive, G.8
Dehareng, D.9
-
2
-
-
0012746408
-
-
(b) Ruiz-Molina, D.; Sedo, J.; Rovira, C.; Veciana, J. Handb. Adv. Electron. Photon. Mater. Devices 2001, 3, 303.
-
(2001)
Handb. Adv. Electron. Photon. Mater. Devices
, vol.3
, pp. 303
-
-
Ruiz-Molina, D.1
Sedo, J.2
Rovira, C.3
Veciana, J.4
-
3
-
-
0035808224
-
-
(c) Rovira, C.; Ruiz-Molina, D.; Elsner, O.; Vidal-Gancedo, J.; Bonvoisin, J.; Launay, J. P.; Veciana, J. Chem. Eur. J. 2001, 7, 240.
-
(2001)
Chem. Eur. J.
, vol.7
, pp. 240
-
-
Rovira, C.1
Ruiz-Molina, D.2
Elsner, O.3
Vidal-Gancedo, J.4
Bonvoisin, J.5
Launay, J.P.6
Veciana, J.7
-
4
-
-
0037661112
-
-
(d) Gautier, N.; Dumur, F.; Lloveras, V.; Vidal-Gancedo, J.; Veciana, J. ; Rovira, C.; Hudhomme, P. Angew. Chem., Int. Ed. 2003, 42, 2765.
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 2765
-
-
Gautier, N.1
Dumur, F.2
Lloveras, V.3
Vidal-Gancedo, J.4
Veciana, J.5
Rovira, C.6
Hudhomme, P.7
-
5
-
-
0037028565
-
-
(a) Lindeman, S. V.; Rosokha, S. V.; Sun, D.; Kochi, J. K. J. Am. Chem. Soc. 2002, 124, 843.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 843
-
-
Lindeman, S.V.1
Rosokha, S.V.2
Sun, D.3
Kochi, J.K.4
-
6
-
-
0037076112
-
-
(b) Rosokha, S. V.; Sun, D. L.; Kochi, J. K. J. Phys. Chem. A 2002, 106, 2283.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 2283
-
-
Rosokha, S.V.1
Sun, D.L.2
Kochi, J.K.3
-
7
-
-
0038634655
-
-
(a) Bailey, S. E.; Zink, J. I.; Nelsen, S. F. J. Am. Chem. Soc. 2003, 125, 5939.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 5939
-
-
Bailey, S.E.1
Zink, J.I.2
Nelsen, S.F.3
-
8
-
-
0030671417
-
-
(b) Nelsen, S. F.; Ismagilov, R. F.; Trieber, D. A. Science 1997, 278, 846.
-
(1997)
Science
, vol.278
, pp. 846
-
-
Nelsen, S.F.1
Ismagilov, R.F.2
Trieber, D.A.3
-
9
-
-
0030037717
-
-
(c) Nelsen, S. F.; Ismagilov, R. F.; Powell, D. R. J. Am. Chem. Soc. 1996, 118, 6313.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6313
-
-
Nelsen, S.F.1
Ismagilov, R.F.2
Powell, D.R.3
-
10
-
-
0030664272
-
-
(d) Nelsen, S. F.; Ismagilov, R. F.; Powell, D. R. J. Am. Chem. Soc. 1997, 119, 10213.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10213
-
-
Nelsen, S.F.1
Ismagilov, R.F.2
Powell, D.R.3
-
11
-
-
0032481585
-
-
(e) Nelsen, S. F.; Ismagilov, R. F.; Powell, D. R. J. Am. Chem. Soc. 1998, 120, 1924.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 1924
-
-
Nelsen, S.F.1
Ismagilov, R.F.2
Powell, D.R.3
-
12
-
-
0032554106
-
-
(f) Nelsen, S. F.; Tran, H. Q.; Nagy, M. A. J. Am. Chem. Soc. 1998, 120, 298.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 298
-
-
Nelsen, S.F.1
Tran, H.Q.2
Nagy, M.A.3
-
13
-
-
0141919820
-
-
(g) Nelsen, S. F.; Konradsson, A. E.; Weaver, M. N.; Telo, J. P. J. Am. Chem. Soc. 2003, 125, 12493.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 12493
-
-
Nelsen, S.F.1
Konradsson, A.E.2
Weaver, M.N.3
Telo, J.P.4
-
14
-
-
0035896259
-
-
Mayor, M.; Buschel, M.; Fromm, K. M.; Lehn, J. M.; Daub, J. Chem. Eur. J. 2001 7, 1266.
-
(2001)
Chem. Eur. J.
, vol.7
, pp. 1266
-
-
Mayor, M.1
Buschel, M.2
Fromm, K.M.3
Lehn, J.M.4
Daub, J.5
-
15
-
-
0037931820
-
-
Lambert, C.; Nöll, G. Angew. Chem., Int. Ed. 1998, 37, 2107.
-
(1998)
Angew. Chem., Int. Ed.
, vol.37
, pp. 2107
-
-
Lambert, C.1
Nöll, G.2
-
17
-
-
0042159182
-
-
(c) Lambert, C.; Nöll, G.; Schelter, J. Nat. Mater. 2002, 1, 69.
-
(2002)
Nat. Mater.
, vol.1
, pp. 69
-
-
Lambert, C.1
Nöll, G.2
Schelter, J.3
-
18
-
-
0035830255
-
-
(a) Coropceanu, V.; Malagoli, M.; André, J. M.; Brédas, J. L. J. Chem. Phys. 2001, 115, 10409.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 10409
-
-
Coropceanu, V.1
Malagoli, M.2
André, J.M.3
Brédas, J.L.4
-
19
-
-
0037019546
-
-
(b) J. Am. Chem. Soc. 2002, 124, 10519.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 10519
-
-
-
20
-
-
1542280945
-
-
(c) Theor. Chem. Acc. 2003, 110, 59.
-
(2003)
Theor. Chem. Acc.
, vol.110
, pp. 59
-
-
-
21
-
-
0038330556
-
-
Coropceanu, V.; Lambert, C.; Nöll, G.; Brédas, J. L. Chem. Phys. Lett. 2003, 373, 153.
-
(2003)
Chem. Phys. Lett.
, vol.373
, pp. 153
-
-
Coropceanu, V.1
Lambert, C.2
Nöll, G.3
Brédas, J.L.4
-
22
-
-
0037242057
-
-
Risko, C.; Barlow, S.; Coropceanu, V.; Halik, M.; Brédas, J. L.; Marder, S. R. Chem. Commun. 2003, 194.
-
(2003)
Chem. Commun.
, pp. 194
-
-
Risko, C.1
Barlow, S.2
Coropceanu, V.3
Halik, M.4
Brédas, J.L.5
Marder, S.R.6
-
23
-
-
0029634018
-
-
Kido, J.; Kimura, M.; Nagai, K. Science 1995, 267, 1332.
-
(1995)
Science
, vol.267
, pp. 1332
-
-
Kido, J.1
Kimura, M.2
Nagai, K.3
-
29
-
-
38549170136
-
-
(c) Creutz, C.; Newton, M. D.; Sutin, N. J. Photochem. Photobiol., A 1994, 82, 47.
-
(1994)
J. Photochem. Photobiol. A
, vol.82
, pp. 47
-
-
Creutz, C.1
Newton, M.D.2
Sutin, N.3
-
31
-
-
1542370831
-
-
note
-
ab, this model requires knowledge of the adiabatic dipole moment shift that can be obtained, in principle, from Stark effect experiments or from quantum-mechanical calculations.
-
-
-
-
32
-
-
1542280941
-
-
note
-
(a) Robin and Day classified the MV systems into three types: class I, completely valence-trapped (no electronic coupling between redox sites); class II, valence-trapped (weak coupling); and class III, delocalized valency (strong coupling).13b
-
-
-
-
36
-
-
0035979138
-
-
(a) Cornil, J.; Gruhn, N. E.; dos Santos, D. A.; Malagoli, M.; Lee, P. A.; Barlow, S.; Thayumanavan, S.; Marder, S. R.; Armstrong, N. R.; Brédas, J. L. J. Phys. Chem. A 2001, 105, 5206.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 5206
-
-
Cornil, J.1
Gruhn, N.E.2
Dos Santos, D.A.3
Malagoli, M.4
Lee, P.A.5
Barlow, S.6
Thayumanavan, S.7
Marder, S.R.8
Armstrong, N.R.9
Brédas, J.L.10
-
40
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
41
-
-
0000287603
-
-
(a) Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4439
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
42
-
-
0032533083
-
-
(b) Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 8218
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
44
-
-
36849115659
-
-
(a) Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
45
-
-
0347170005
-
-
(b) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
49
-
-
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.; Baboul, A. G.; 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.; 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.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.9
-
-
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
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.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..
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54
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1542280942
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note
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Similar results have been recently found for other delocalized organic MV systems (see refs 3a,g and 8).
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55
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1542311086
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note
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(a) Interestingly, the fact that the interaction with symmetric vibrations could play a major role in the charger-transfer process in strongly delocalized MV systems was also predicted by Hush.26b,c
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56
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0003975627
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-
Brown, D. B., Ed.; D. Reidel Academic Publishers; Dordrecht, The Netherlands
-
(b) Hush, N. S. In Mixed-Valence Compounds: Theory and Applications in Chemistry, Physics, Geology and Biology; Brown, D. B., Ed.; D. Reidel Academic Publishers; Dordrecht, The Netherlands, 1980.
-
(1980)
Mixed-Valence Compounds: Theory and Applications in Chemistry, Physics, Geology and Biology
-
-
Hush, N.S.1
-
58
-
-
0042881198
-
-
(a) Drew, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2943
-
-
Drew, A.1
Weisman, J.L.2
Head-Gordon, M.3
-
60
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1542280943
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note
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(a) Recent28b investigations of (neutral) heterocyclic conjugated polymers show that after an empirical correction via a linear regression, TD-DFT yields accurate results for band gap.
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61
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0037038507
-
-
(b) Hutchison, G. R.; Ratner, M. A.; Marks, T. J., J. Phys. Chem. A 2002, 106, 1059.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 1059
-
-
Hutchison, G.R.1
Ratner, M.A.2
Marks, T.J.3
-
62
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1542341157
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note
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ab and, therefore, that solution and gas-phase values should be similar.
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63
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1542280946
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note
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+ 30b and the absence of solvent dependence3f are features characteristic of a class-III system.
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67
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0141674835
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op and AIP values has been recently reported for a delocalized phthalocyanine MV dimer: Binstead, R. A.; Reimers, J. R.; Hush, N. S. Chem. Phys. Lett. 2003, 378, 654.
-
(2003)
Chem. Phys. Lett.
, vol.378
, pp. 654
-
-
Binstead, R.A.1
Reimers, J.R.2
Hush, N.S.3
-
68
-
-
12144286518
-
-
Manuscript in preparation
-
Amthor, S.; Engel, V.; Erdmann, M.; Kriegisch, V.; Lambert, C.; Leusser, D.; Nöll, G.; Popp, J.; Schelter, J.; Schmitt, M.; Stahl, R.; Stalke, D.; Szeghalmi, A.; Zabel, M. Manuscript in preparation.
-
-
-
Amthor, S.1
Engel, V.2
Erdmann, M.3
Kriegisch, V.4
Lambert, C.5
Leusser, D.6
Nöll, G.7
Popp, J.8
Schelter, J.9
Schmitt, M.10
Stahl, R.11
Stalke, D.12
Szeghalmi, A.13
Zabel, M.14
-
69
-
-
0347088934
-
-
Low, P. J.; Paterson, M. A. J.; Puschmann, H.; Goeta, A. E.; Howard, J. A. K.; Lambert, C.; Cherryman, J.; Tackley, D. R.; Leeming, S.; Brown, B. Chem. Eur. J. 2004, 10, 83.
-
(2004)
Chem. Eur. J.
, vol.10
, pp. 83
-
-
Low, P.J.1
Paterson, M.A.J.2
Puschmann, H.3
Goeta, A.E.4
Howard, J.A.K.5
Lambert, C.6
Cherryman, J.7
Tackley, D.R.8
Leeming, S.9
Brown, B.10
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