Theoretical tinkering: The search for magnetically ordered organic polymers built from sulfur, carbon, nitrogen-containing five-membered rings

Macromolecules

Volumn 31, Issue 2, 1998, Pages 444-455

  Genin, Hugh ^a   Hoffmann, Roald ^a  

^a Department of Molecular Biology and Genetics   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; MAGNETIZATION; MONOMERS; ORGANIC POLYMERS;

TRITHIAZOLIUM; VALENCE BANDS;

NITROGEN COMPOUNDS;

EID: 0031693920     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma970965b     Document Type: Article

References (51)

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21. But see: Banister, A. J.; Bricklebank, N.; Lavender, I.; Rawson, J. M.; Gregory, C. I.; Tanner, B. K.; Clegg, W.; Elsegood, M. R. J.; Palacio, F. Angew. Chem., Int. Ed. Engl. 1996, 35, 2533-2535.
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23. Whangbo, M.-H. In Crystal Chemistry and Properties of Materials with Quasi-One-Dimensional Structures; Rouxel, J., Ed.; Reidel: Dordrecht, The Netherlands, Publishing Company, 1986; pp 27-85. Whangbo, M.-H. Acc. Chem. Res. 1983, 16, 95-101. Girerd, J.-J.; Charlot, M.-F.; Kahn, O. Mol. Phys. 1977, 34, 1063-1076. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
24. Whangbo, M.-H. In Crystal Chemistry and Properties of Materials with Quasi-One-Dimensional Structures; Rouxel, J., Ed.; Reidel: Dordrecht, The Netherlands, Publishing Company, 1986; pp 27-85. Whangbo, M.-H. Acc. Chem. Res. 1983, 16, 95-101. Girerd, J.-J.; Charlot, M.-F.; Kahn, O. Mol. Phys. 1977, 34, 1063-1076. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
25. Whangbo, M.-H. In Crystal Chemistry and Properties of Materials with Quasi-One-Dimensional Structures; Rouxel, J., Ed.; Reidel: Dordrecht, The Netherlands, Publishing Company, 1986; pp 27-85. Whangbo, M.-H. Acc. Chem. Res. 1983, 16, 95-101. Girerd, J.-J.; Charlot, M.-F.; Kahn, O. Mol. Phys. 1977, 34, 1063-1076. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
26. For the role of electron-electron interactions in conjugated polymers, see, for example: Baeriswyl, D. Synth. Met. 1993, 57, 4213-4224. For a general examination, see: Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Saunders: London, 1976; Chapter 32.
27. For the role of electron-electron interactions in conjugated polymers, see, for example: Baeriswyl, D. Synth. Met. 1993, 57, 4213-4224. For a general examination, see: Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Saunders: London, 1976; Chapter 32.
28. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397-1412. Hoffmann, R.; Lipscomb, W. N. J. Chem. Phys. 1962, 37, 2872.
29. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397-1412. Hoffmann, R.; Lipscomb, W. N. J. Chem. Phys. 1962, 37, 2872.
30. (a) Caballol, R.; Castell, O.; Garcia, V. Unpublished research.
31. -1, (b) Simkin, B. Unpublished results.
32. See, for example: Proceedings of the International Conference on Science and Technology of Synthetic Metals (ICSM '94), Seoul, Korea, July 24-29, 1994. Synth. Met. 1995, 69. Organic Conductors; Farges, J.-P., Ed.; Dekker: New York, 1994. Conjugated Polymers; Brédas, J. L., Silbey, R., Eds; Kluwer: Dordrecht, The Netherlands, 1991.
33. See, for example: Proceedings of the International Conference on Science and Technology of Synthetic Metals (ICSM '94), Seoul, Korea, July 24-29, 1994. Synth. Met. 1995, 69. Organic Conductors; Farges, J.-P., Ed.; Dekker: New York, 1994. Conjugated Polymers; Brédas, J. L., Silbey, R., Eds; Kluwer: Dordrecht, The Netherlands, 1991.
34. See, for example: Proceedings of the International Conference on Science and Technology of Synthetic Metals (ICSM '94), Seoul, Korea, July 24-29, 1994. Synth. Met. 1995, 69. Organic Conductors; Farges, J.-P., Ed.; Dekker: New York, 1994. Conjugated Polymers; Brédas, J. L., Silbey, R., Eds; Kluwer: Dordrecht, The Netherlands, 1991.
35. See, for example: Proceedings of the International Conference on Science and Technology of Synthetic Metals (ICSM '94), Seoul, Korea, July 24-29, 1994. Synth. Met. 1995, 69. Organic Conductors; Farges, J.-P., Ed.; Dekker: New York, 1994. Conjugated Polymers; Brédas, J. L., Silbey, R., Eds; Kluwer: Dordrecht, The Netherlands, 1991.
36. Maruyama, T.; Suganuma, H.; Yamamoto, T. Synth. Met. 1995, 74, 183-185.
37. See, for example: Comprehensive Heterocyclic Chemistry; Potts, K. T., Ed.; Pergamon: New York, 1984.
38. Theory of helical band calculations: Blumen, A.; Merkel, C. Phys. Status Solidi B, 1977, 83, 425-431. Examples: Genin, H.; Hoffmann, R. J. Am. Chem. Soc. 1995, 117, 12328-12335. Zheng, C.; Hoffmann, R.; Nelson, D. R. J. Am. Chem. Soc. 1990, 112, 3784-3791. Kollmar, C.; Hoffmann, R. J. Am. Chem. Soc. 1990, 112, 8230-8238. Cui, C. X.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 4216-4224.
39. Theory of helical band calculations: Blumen, A.; Merkel, C. Phys. Status Solidi B, 1977, 83, 425-431. Examples: Genin, H.; Hoffmann, R. J. Am. Chem. Soc. 1995, 117, 12328-12335. Zheng, C.; Hoffmann, R.; Nelson, D. R. J. Am. Chem. Soc. 1990, 112, 3784-3791. Kollmar, C.; Hoffmann, R. J. Am. Chem. Soc. 1990, 112, 8230-8238. Cui, C. X.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 4216-4224.
40. Theory of helical band calculations: Blumen, A.; Merkel, C. Phys. Status Solidi B, 1977, 83, 425-431. Examples: Genin, H.; Hoffmann, R. J. Am. Chem. Soc. 1995, 117, 12328-12335. Zheng, C.; Hoffmann, R.; Nelson, D. R. J. Am. Chem. Soc. 1990, 112, 3784-3791. Kollmar, C.; Hoffmann, R. J. Am. Chem. Soc. 1990, 112, 8230-8238. Cui, C. X.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 4216-4224.
41. Theory of helical band calculations: Blumen, A.; Merkel, C. Phys. Status Solidi B, 1977, 83, 425-431. Examples: Genin, H.; Hoffmann, R. J. Am. Chem. Soc. 1995, 117, 12328-12335. Zheng, C.; Hoffmann, R.; Nelson, D. R. J. Am. Chem. Soc. 1990, 112, 3784-3791. Kollmar, C.; Hoffmann, R. J. Am. Chem. Soc. 1990, 112, 8230-8238. Cui, C. X.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 4216-4224.
42. Theory of helical band calculations: Blumen, A.; Merkel, C. Phys. Status Solidi B, 1977, 83, 425-431. Examples: Genin, H.; Hoffmann, R. J. Am. Chem. Soc. 1995, 117, 12328-12335. Zheng, C.; Hoffmann, R.; Nelson, D. R. J. Am. Chem. Soc. 1990, 112, 3784-3791. Kollmar, C.; Hoffmann, R. J. Am. Chem. Soc. 1990, 112, 8230-8238. Cui, C. X.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 4216-4224.
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44. As explained in ref 20, the extended Hückel tight-binding method includes overlap integrals. This has the effect of making the antibonding portion of bands more antibonding than the bonding portion is bonding. Increasing the overlap integrals (for example, by pushing atoms closer together, as is the case for the polymer considered here) will not only increase the band dispersion but also increase this asymmetry in the energy levels because the antibonding states are pushed up in energy more than the bonding states are pushed down. Thus, a completely filled band tends to be destabilized when its dispersion is increased.
45. Peierls, R. E. Quantum Theory of Solids; Oxford University Press: London, 1955.
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47. Such contacts are observed and found to be important in stacked charge transfer salts of tetrathiofulvalene. See, for example: Bryce, M. R. Chem. Soc. Rev. 1991, 20, 355-390 (especially p 375).
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51. Organically grown in, and available from, the Hoffmann research group.