Determination of ligand-field parameters and f-electronic structures of hetero-dinuclear phthalocyanine complexes with a diamagnetic yttrium(III) and a paramagnetic trivalent lanthanide ion

Journal of Physical Chemistry A

Volumn 106, Issue 41, 2002, Pages 9543-9550

  Ishikawa, Naoto ^a   Iino, Tomochika ^a   Kaizu, Youkoh ^a  

^a Tokyo Institute of Technology ^*  (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELEMENTAL ANALYSIS; HETERO-DINUCLEAR LANTHANIDE PHTHALOCYANINATO COMPLEXES; LIGAND FIELD PARAMETERS; MULTIDIMENSIONAL SIMPLEX MINIMIZATION METHOD; PARAMAGNETIC SHIFT;

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; GROUND STATE; MAGNETIC SUSCEPTIBILITY; MAGNETIC VARIABLES MEASUREMENT; METHANOL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYNOMIALS; RARE EARTH ELEMENTS; SQUIDS; SYNTHESIS (CHEMICAL); TEMPERATURE;

ORGANOMETALLICS;

EID: 0037126427     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0209244     Document Type: Article

References (27)

1. M'Sadak, M.; Roncali, J.; Garnir, F. J. Chim. Phys. 1986, 83, 211.
2. Kasuga, K.; Ando, M.; Morimoto, H.; Isa, M. Chem. Lett. 1986 1095.
3. Buchler, J. W.; De Cian, A.; Fischer, J.; Kihn-Botulinski, M.; Paulus, H.; Weiss, R. J. Am. Chem. Soc. 1986, 108, 3652.
4. Chabach, D.; Lachkar, M.; De Cian, A.; Fischer, J.; Weiss, R. New J. Chem. 1992, 16, 431.
5. 8 = 2,3,9,10,16,17,23,24-octa-methoxy(phthalocyanine) dianion.
6. Ishikawa, N.; Kaizu, Y. J. Phys. Chem. 1996, 100, 8722.
7. Ishikawa, N.; Kaizu, Y. Chem. Phys. Lett. 1994, 228, 625.
8. Ishikawa, N.; Ohno, O.; Kaizu, Y.; Kobayashi, H. J. Phys. Chem. 1992, 96, 8332.
9. Ishikawa, N.; Kaizu, Y. J. Porphyrins and Phthalocyanines 1999, 3, 514.
10. Ishikawa, N.; Kaizu, Y. Chem. Phys. Lett. 1995, 236, 50.
11. Ishikawa, N.; Okubo, T.; Kaizu, Y. Inorg. Chem. 1999, 38, 3173.
12. Gross, T.; Chevalier, F.; Lindsey, J. S. Inorg. Chem. 2001, 40, 4762.
13. Abbreviation used: tBPc = tetra-tert-butylphthalocyanine dianion; TTP = meso-tetra(p-tolyl)porphyrin dianion.
14. Liu, W.; Jiang, J.; Pan, N.; Arnold, D. P. Inorg. Chim. Acta 2000, 310, 140.
15. Arnold, D. P.; Jiang, J. J. Phys. Chem. A 2001, 105, 7533.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
17. 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 A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
18. (a) Hay, P. J.; Wadth, W. R. J. Chem. Phys. 1985, 82, 270.
19. (b) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 284.
20. (c) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
21. Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III., Ed.: Plenum: New York, 1976; pp 1-28.
22. Stevens, K. W. H. Proc. Phys. Soc. A 1952, 65, 209.
23. Abragam, A.; Bleany, B. Electron Paramagnetic Resonance; Clarendon Press: Oxford, U.K., 1970.
24. Bleany, B. J. Magn. Reson. 1972, 8, 91.
25. Nelder, J. A.; Mead, R. Comput. J. 1965, 7, 308.
26. Golding, R. M.; Halton, M. P. Aust. J. Chem. 1972, 25, 2577.
27. Golding, R. M.; Pyykkö, P. Mol. Phys. 1973, 26, 1389.