Donor slab robustness and band filling variations in BDT-TTP-based molecular conductors: β-(BDT-TTP)6[Re6S6CI8] · (CH2Cl-CHCl2)2 and β-(BDT-TTP)6[Mo6Cl14] · (CH2Cl-CHCl2)2

Advanced Materials

Volumn 12, Issue 6, 2000, Pages 436-439

  Dehnet, André ^a,b,c,d   Batail, Patrick ^a,b,c,d   Misaki, Yojlii ^a,b,c,d   Aiiban Senzier, Pascale ^a,b,c,d   Canadell, Enric ^a,b,c,d  

^a CNRS   (France)

^b KYOTO UNIVERSITY   (Japan)

^c UNIVERSITÉ PARIS SUD   (France)

^d UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; BAND STRUCTURE; CONFORMATIONS; HYDROGEN BONDS; INTERFACES (MATERIALS); MOLECULAR STRUCTURE; NEGATIVE IONS; SALTS; SOLVENTS;

MOLECULAR CONDUCTORS;

CONDUCTIVE MATERIALS;

EID: 0033896317     PISSN: 09359648     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-4095(200003)12:6<436::aid-adma436>3.0.co;2-g     Document Type: Article

References (27)

1. Y. Misaki, T. Matsui, K. Kawakami, H.Nishikawa, T. Yamabe, M. Shiro, Chem. Lett. 1993, 1337.
2. T. Mori, Y. Misaki, H. Fujiwara, T. Yamabe, Bull. Client. Soc. Jpn. 1994, 67, 2685.
3. a) Y. Misaki, T. Matsui, K. Kawakami, H. Fujiwara, T. Yamabe, T. Mori, H. Mori, S. Tanka, M. Shiro, Synih. Met. 1995, 70, 1149.
4. b) Y. Misaki, H. Fujiwara, T. Yamabe, T. Mori, H. Mori, S. Tanaka, Chem. Lett. 1994, 1653.
5. Y. Misaki, T. Miura, M. Taniguchi, H. Fujiwara, T. Yamabe, T. Mori, H. Mori, S. Tanaka, Adv. Mater. 1997, 9, 714.
6. J. Yamada, M. Walanabe, H. Anzai, H. Nishikawa, I. Ikemoto, K. Kikuchi./lngeir. Chem. Int. Ed. 1999, 35, 810.
7. For a more general view of the new extended donors, see also J. Yamada, H. Nishikawa, K. Kikuchi, J. Mater. Chem. 1999, 9, 617.
8. A. Pénicaud, K. Boubekeur, P. Datail, E. Canadell, P. Auban-Senzier, D. Jerome, J Am. Chem. Soc. 1993, 115, 4101.
9. w(all) = 0.1372] for 611 parameters. Anisotropie thermal parameters were adopted for all non-hydrogen atoms, whereas the hydrogen atoms were not refined. Crystallographic data (excluding structure factors) have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-134371 for I and no. CCDC-134372 for 2. Copies of the data can be obtained free of charge on application to The Director, CCDC, 12 Union Road Cambridge, CB2 1EZ, UK deposit@ccdc.cam.uk
10. J.-C. Gabriel, K. Doubekeur, P. Batail, Inorg. Chem. 1993, 32, 2894.
11. U. Geiser, A. Schultz, H. Wang, D. Watkins, D. Stupka, J. Williams, J. Schirber, D. Overmyer, D. Jung, J. Novoa, M. Whangbo, Physica C 1991, 174, 475.
12. The α-, β-, and κ-phase denominations refer to the geometrical patterns observed for the organic slabs in BEDT-TTF salts where molecules of one stack form a marked dihedral angle with molecules on the adjacent stack (α); the molecules on adjacent stacks are parallel (β); the slab is paved with twisted donor dimers instead (κ). See: a) J. M. Williams, J. R. Ferraro, R. J. Thorn, K. D. Carlson, U. Geiser, H. H. Wang, A. M. Kini, M.-H. Whangbo, Organic Superconductors (Including Fullerenes): Synthesis, Structure, Properties anil Theory, PrenticeHall, Englewood Cliffs, NJ 1992, p.81.
13. b) T. Mori, Bull. Chem. Soc. Jpn. 1998, 71, 2509.
14. a) M.-H. Whangbo, J. M. Williams, P. C. W. Leung, M. A. Beno, T. J. Emge, H.-H. Wang, Inorg. Chem. 1985, 24, 3500.
15. b) Since overlap is explicitly included in extended HUckel calculations, these interaction energies (β) should not be confused with the conventional transfer integrals (r). Although the two quantities are obviously related and have the same physical meaning, the absolute values of β are somewhat larger than those of t.
16. P. Batail, K. Boubekeur, M. Fourmigué, J. C. Gabriel, Chem. Maler. 1998, 10, 3005.
17. M.-H. Whangbo, R. Hoffmann, J. Am. Chem. Soc. 1978, 700, 6093.
18. μv matrix elements were calculated according to the modified Wolfsberg-Helmholz formula: J. H. Ammeter, H.-B. Biirgi, J. Thibeault, R. Hoffmann, 7. Am. Chem. Soc. 1978, 700, 3686.
19. The exponents and parameters were taken from: A. Pénicaud, K. Boubekeur, P. Batail, E. Canadell, P. Auban-Senzier, D. Jerome, J. Am. Chem. Soc. 1993, 7/5, 4101.
20. a) H. Mori, S. Tanaka, M. Oshima, G. Saito, T. Mori, Y. Maruyama, H. Inokuchi, Bull. Chem. Soc. Jpn. 1990, 63, 2183.
21. b) R. Rousseau, M.-L. Doublet, E. Canadell, R. P. Shibaeva, S. Khasanov, L. P. Rozcnbcrg, N. D. Kushch, E. B. Yagubskii, J. Phys. l Fr. 1996, 6, 1527.
22. We thank one of the referees for insightful comments on that respect.
23. T. Steiner, Ada Crystallogr. 1998, B54, 456.
24. K. Heuzé, M. Fourmigué, P. Batail, E. Canadell, P. Auban-Scnzicr, Chem. Ear. J. 1999, 5, 2971.
25. C. B. Guilbaud, J.-C. P. Gabriel, K. Boubekeur, P. Batail, C. K. Acatl. Sci. Paris, t. 1, Ser. lie 1998, 765.
26. C. Guilbaud, A. Deluzet, B. Domercq, P. Molinie, C. Coulon, K. Boubekeur, P. Batail, Chem. Commun. 1999, 1867.
27. W. Preetz, K. Harder, H. G. von Schnering, G. Klichc, K. Peters, J. Alloys Compd. 1992, 413.