SCOPUS 정보 검색 플랫폼

Inorganic Chemistry

Volumn 46, Issue 6, 2007, Pages 1966-1974

Localization or derealization in the electronic structure of Creutz-Taube-type complexes in aqueous solution

(4) Yokogawa, Daisuke a Sato, Hirofumi a Nakao, Yoshihide a Sakaki, Shigeyoshi a,b

a KYOTO UNIVERSITY (Japan)

b KYOTO UNIVERSITY (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34047165316 PISSN: 00201669 EISSN: None Source Type: Journal
DOI: 10.1021/ic060173a Document Type: Article

Times cited : (15)

References (37)

1
- 0037448493
- Braun-Sand, S. B.; Wiest, O. J. Phys. Chem. A 2003, 107, 285-291.
- (2003) J. Phys. Chem. A , vol.107 , pp. 285-291
- Braun-Sand, S.B.¹ Wiest, O.²

2
- 0001164218
- Fürholz, U.; Bürgi, H.-B.; Wagner, F. E.; Stebler, A.; Ammeter, J. H.; Krausz, E.; Clark, R. J. H.; Stead, M. J.; Ludi, A. J. Am. Chem. Soc. 1984, 106, 121-123.
- (1984) J. Am. Chem. Soc , vol.106 , pp. 121-123
- Fürholz, U.¹ Bürgi, H.-B.² Wagner, F.E.³ Stebler, A.⁴ Ammeter, J.H.⁵ Krausz, E.⁶ Clark, R.J.H.⁷ Stead, M.J.⁸ Ludi, A.⁹

3
- 4243782970
- Creutz, C. Inorg. Chem. 1978, 17, 3723-3725.
- (1978) Inorg. Chem , vol.17 , pp. 3723-3725
- Creutz, C.¹

4
- 0001328773
- Sutton, J. E.; Sutton, P. M.; Taube, H. Inorg. Chem. 1979, 18, 1017-1021.
- (1979) Inorg. Chem , vol.18 , pp. 1017-1021
- Sutton, J.E.¹ Sutton, P.M.² Taube, H.³

5
- 0035470233
- Demadis, K. D.; Hartshorn, C. M.; Meyer, T. J. Chem. Rev. 2001, 101, 2655-2685.
- (2001) Chem. Rev , vol.101 , pp. 2655-2685
- Demadis, K.D.¹ Hartshorn, C.M.² Meyer, T.J.³

6
- 28744457743
- Reimers, J. R.; Cai, Z.-L.; Hush, N. S. Chem. Phys. 2005, 319, 39-51.
- (2005) Chem. Phys , vol.319 , pp. 39-51
- Reimers, J.R.¹ Cai, Z.-L.² Hush, N.S.³

7
- 33845228938
- Creutz, C.; Taube, H. J. Am. Chem. Soc. 1973, 95, 1086-1094.
- (1973) J. Am. Chem. Soc , vol.95 , pp. 1086-1094
- Creutz, C.¹ Taube, H.²

8
- 84890621213
- Creutz, C. Prog. Inorg. Chem. 1983, 30, 1-73.
- (1983) Prog. Inorg. Chem , vol.30 , pp. 1-73
- Creutz, C.¹

9
- 84955401607
- Oh, D. H.; Sano, M.; Boxer, S. G. J. Am. Chem. Soc. 1991, 113, 6880-6890.
- (1991) J. Am. Chem. Soc , vol.113 , pp. 6880-6890
- Oh, D.H.¹ Sano, M.² Boxer, S.G.³

10
- 0346297937
- Oh, D. H.; Boxer, S. G. J. Am. Chem. Soc. 1990, 112, 8161-8162.
- (1990) J. Am. Chem. Soc , vol.112 , pp. 8161-8162
- Oh, D.H.¹ Boxer, S.G.²

11
- 0033572947
- Bencini, A.; Ciofini, I.; Daul, C. A.; Ferretti, A. J. Am. Chem. Soc. 1999, 121, 11418-11424.
- (1999) J. Am. Chem. Soc , vol.121 , pp. 11418-11424
- Bencini, A.¹ Ciofini, I.² Daul, C.A.³ Ferretti, A.⁴

12
- 0000169658
- Chen, Z.; Bian, J.; Zhang, L.; Li, S. J. Chem. Phys. 1999, 111, 10926-10933.
- (1999) J. Chem. Phys , vol.111 , pp. 10926-10933
- Chen, Z.¹ Bian, J.² Zhang, L.³ Li, S.⁴

13
- 0037178542
- Hardesty, J.; Goh, S. K.; Marynick, D. S. J. Mol. Struct: THEOCHEM 2002, 588, 223-226.
- (2002) J. Mol. Struct: THEOCHEM , vol.588 , pp. 223-226
- Hardesty, J.¹ Goh, S.K.² Marynick, D.S.³

14
- 24244448008
- Broo, A.; Larsson, S. Chem. Phys. 1992, 161, 363-378.
- (1992) Chem. Phys , vol.161 , pp. 363-378
- Broo, A.¹ Larsson, S.²

15
- 0034298127
- Ferretti, A.; Improta, R.; Lami, A.; Villani, G. J. Phys. Chem. A 2000, 104, 9591-9599.
- (2000) J. Phys. Chem. A , vol.104 , pp. 9591-9599
- Ferretti, A.¹ Improta, R.² Lami, A.³ Villani, G.⁴

16
- 0000756874
- Allen, G. C.; Hush, N. S. Prog. Inorg. Chem. 1967, 8, 357-389.
- (1967) Prog. Inorg. Chem , vol.8 , pp. 357-389
- Allen, G.C.¹ Hush, N.S.²

17
- 0000776899
- Hush, N. S. Prog. Inorg. Chem. 1967, 8, 391-444.
- (1967) Prog. Inorg. Chem , vol.8 , pp. 391-444
- Hush, N.S.¹

18
- 0000854889
- Hupp, J. T.; Dong, Y.; Blackbourn, R. L.; Lu, H. J. Phys. Chem. 1993, 97, 3278-3282.
- (1993) J. Phys. Chem , vol.97 , pp. 3278-3282
- Hupp, J.T.¹ Dong, Y.² Blackbourn, R.L.³ Lu, H.⁴

19
- 0000431551
- Lau, K. W.; Hu, A. M.-H.; Yen, M. H.-J.; Fung, E. Y.; Grzybicki, S.; Matamoros, R.; Curtis, J. C. Inorg. Chem. Acta 1994, 226, 137-143.
- (1994) Inorg. Chem. Acta , vol.226 , pp. 137-143
- Lau, K.W.¹ Hu, A.M.-H.² Yen, M.H.-J.³ Fung, E.Y.⁴ Grzybicki, S.⁵ Matamoros, R.⁶ Curtis, J.C.⁷

20
- 0035837973
- Cacelli, I.; Ferretti, A.; Toniolo, A. J. Phys. Chem. A 2001, 105, 4480-4487.
- (2001) J. Phys. Chem. A , vol.105 , pp. 4480-4487
- Cacelli, I.¹ Ferretti, A.² Toniolo, A.³

21
- 0000411005
- Farazdel, A.; Dupuis, M.; Clementi, E.; Aviram, A. J. Am. Chem. Soc. 1990, 112, 4206-4214.
- (1990) J. Am. Chem. Soc , vol.112 , pp. 4206-4214
- Farazdel, A.¹ Dupuis, M.² Clementi, E.³ Aviram, A.⁴

22
- 34047123842
- To obtain the localized UHF wave functions, we adopted the following strategy. At the beginning, we prepared the localized wave function for the geometry where one of the metal-bridge distances was taken to be very long but where the other was normal. The obtained wave function is well-localized. After a check of S2 and the spin density, we calculated the wave function of the ions whose metal-bridge distance was taken to be moderately shorter, where we employed the previously calculated, well-localized UHF wave function as an initial guess. Until the metal-bridge distance became the same as that of the real one, we continued this procedure. This technique presented the well-localized, broken-symmetry UHF wave function; for instance, the spin densities on Ru centers of 1 are 1.09 and -0.01, respectively. The bond order analysis showed that the free valence electrons on one metal and those on the other at Δr =0.00 are 0.95 and 0.00 for 1, 0.92
- 2 values somewhat large.

23
- 34047093481
- In the present study, UHF wave functions have been used just as basis functions to construct the total wave function, and it might be unsuitable to call it diabatic basis in a precise sense. However, we use the words diabatic or adiabatic throughout the paper to describe the transformation and mixing nature of the wave functions just for convenience
- In the present study, UHF wave functions have been used just as basis functions to construct the total wave function, and it might be unsuitable to call it diabatic basis in a precise sense. However, we use the words diabatic or adiabatic throughout the paper to describe the transformation and mixing nature of the wave functions just for convenience.

24
- 0542382495
- Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J. Am. Chem. Soc. 1991, 113, 4776-4782.
- (1991) J. Am. Chem. Soc , vol.113 , pp. 4776-4782
- Wong, M.W.¹ Frisch, M.J.² Wiberg, K.B.³

25
- 0001002538
- King, H. F.; Stanton, R. E.; Kim, H.; Wyatt, R. E.; Parr, R. G. J. Chem. Phys. 1967, 47, 1936-1941.
- (1967) J. Chem. Phys , vol.47 , pp. 1936-1941
- King, H.F.¹ Stanton, R.E.² Kim, H.³ Wyatt, R.E.⁴ Parr, R.G.⁵

26
- 84893169025
- Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
- (1993) J. Comput. Chem , vol.14 , pp. 1347-1363
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.J.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

27
- 33745770836
- Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
- (1985) J. Chem. Phys , vol.82 , pp. 270-283
- Hay, P.J.¹ Wadt, W.R.²

28
- 0033426488
- Koga, T.; Tatewaki, H.; Matsuyama, H.; Satoh. Y. Theor. Chem. Acc. 1999, 102, 105-111.
- (1999) Theor. Chem. Acc , vol.102 , pp. 105-111
- Koga, T.¹ Tatewaki, H.² Matsuyama, H.³ Satoh, Y.⁴

29
- 43949164303
- Ehlers, A. W.; Böhme, M.; Dapprich, S.; Gobbi, A.; Höllwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111-114.
- (1993) Chem. Phys. Lett , vol.208 , pp. 111-114
- Ehlers, A.W.¹ Böhme, M.² Dapprich, S.³ Gobbi, A.⁴ Höllwarth, A.⁵ Jonas, V.⁶ Köhler, K.F.⁷ Stegmann, R.⁸ Veldkamp, A.⁹ Frenking, G.¹⁰

30
- 34047142812
- Electron-transfer matrix elements calculated with a smaller basis set and with a larger one are 0.276 and 0.266 eV, respectively.
- Electron-transfer matrix elements calculated with a smaller basis set and with a larger one are 0.276 and 0.266 eV, respectively.

31
- 0000189651
- Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
- Becke, A.D.¹

32
- 34047136722
- 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. G, Chen, W, Wong, M. W, Andres, J. L, Head-Gordon, M, Replogle, E. S, Pople, J. A. Gaussian 98, revision A9; Gaussian, Inc, Pittsburgh, PA, 1998
- 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A9; Gaussian, Inc.; Pittsburgh, PA, 1998.

33
- 34047188121
- To calculate the potential energy surface (PES, we fixed the metal-NH3 distance and changed only Δr. We examined how much the relaxation of the metal-NH3 distances influences the PES as follows. We optimized Ru-NH3 distances with the DFT(B3LYP) method at Δr, 0.00 and Δr, 0.09 Å. The maximum difference of the equatorial Ru-NH3 distance between these two geometries is negligibly small (0.005 Å, as reported.11 On the other hand, one of the axial Ru-NH3 distances at Δr, 0.09 Å becomes longer by 0.0157 Å and another one becomes shorter by 0.0249 Å than those at Δr, 0.00 Å. To evaluate how much the relaxation of the axial Ru-NH3 distances influences the PES, we changed the axial RU-NH3 distances at Δr, 0.09Å, considering the DFT-optimized Ru-NH3 bond distances see Supp
- 3 distances for the PES (see Supporting Information Figure S2 for details).

34
- 0001226376
- Koga, N.; Sameshima, K.; Morokuma, K. J. Phys. Chem. 1993, 97, 13117-13125.
- (1993) J. Phys. Chem , vol.97 , pp. 13117-13125
- Koga, N.¹ Sameshima, K.² Morokuma, K.³

35
- 0003720693
- Elsevier: Amsterdam, The Netherlands, New York
- Fraga, S.; Saxena, K.; Karwowski, J. Handbook of Atomic Data; Elsevier: Amsterdam, The Netherlands, New York, 1976.
- (1976) Handbook of Atomic Data
- Fraga, S.¹ Saxena, K.² Karwowski, J.³

36
- 34047110367
- 2 + (M = Ru or Os) with the HF method. The orbital energies of the dπ orbital are -0.6908 eV for Ru and -0.6231 eV for Os.
- 2 + (M = Ru or Os) with the HF method. The orbital energies of the dπ orbital are -0.6908 eV for Ru and -0.6231 eV for Os.

37
- 34047183837
- This decrease arises from the decrease in skk b-b, as shown in Figure 6
- b-b , as shown in Figure 6.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.