Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler

Journal of the American Chemical Society

Volumn 117, Issue 25, 1995, Pages 6727-6731

  Fang, Shu ^a   Lee, Ming Shi ^a   Hrovat, David A ^a   Borden, Weston Thatcher ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 2642584946     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00130a012     Document Type: Article

References (30)

1. Dougherty, D.A. Acc. Chem. Res. 1991, 24, 88.
2. Borden, W.T.; Davidson, E.R. J. Am. Chem. Soc. 1977, 99, 4587.
3. Ovchinnikov, A.A. Theor. Chim. Acta 1978, 47, 297.
4. Borden, W.T. In Diradicals; Borden, W.T., Ed.; Wiley-Interscience: New York, 1982; pp 1–72.
5. Borden, W.T. Mol. Cryst. Liq. Cryst. 1993, 232, 195.
6. Wright, B.B.; Platz, M.S. J. Am. Chem. Soc. 1983, 105, 628.
7. Rajca, A. Chem. Rev. 1994, 94, 871.
8. Itoh, K. Chem. Phys. Lett. 1967, 1, 235.
9. Wasserman, E.; Murray, R.W.; Yager, W.A.; Trozzollo, A.M.; Smolinsky, G. J. Am. Chem. Soc. 1967, 89, 5076.
10. Iwamura, H. Pure Appl. Chem. 1986, 58, 197.
11. Iwamura, H. Adv. Phys. Org. Chem. 1990, 26, 179.
12. Haider, K.; Soundararajan, M.; Schaffer, M.; Platz, M.S. Tetrahedron Lett. 1989, 30, 1225.
13. Calder, A.; Forester, A.R.; James, P.G.; Luckhurst, G.R. J. Am. Chem. Soc. 1969, 91, 3724.
14. Jacobs, S.J.; Shultz, D.A.; Jain, R.; Novak, J.; Dougherty, D.A. J. Am. Chem. Soc. 1993, 115, 1744.
15. Silverman, S.K.; Dougherty, D.A. J. Chem. Phys. 1993, 97, 13273.
16. Kaisaki, D.A.; Chang, W.; Dougherty, D.A. J. Am. Chem. Soc. 1991, 113, 2764.
17. Murray, M.M.; Kaszynski, P.; Kaisaki, D.A.; Chang, W.; Dougherty, D.A. J. Am. Chem. Soc. 1994, 116, 8152.
18. Dvolaitzky, M.; Chiarelli, R.; Rassat, A. Angew. Chem., Int. Ed. Engl. 1992, 31, 180.
19. Kanno, F.; Inoue, K.; Koga, N.; Iwamura, H. J. Am. Chem. Soc. 1993, 115, 847.
20. Hariharan, P.C.; Pople, J.A. Theor. Chim. Acta 1973, 28, 213.
21. Frisch, M.J.; Trucks, G.W.; Head-Gordon, M.; Gill, W.P.M.; Wong, M.W.; Foresman, J.B.; Johnson, B.G.; Schlegel, H.B.; Robb, M.A.; Replogle, E.S.; Gomperts, R.; Andres, J.L.; Raghavachari, K.; Binkley J.S.; Gonzalez, C.; Martin, R.L.; Fox, D.J.; Defrees, D.J.; Baker, J.; Stewart, J.J.P.; Pople, J.A., Gaussian, Inc.: Pittsburgh, PA, 1992.
22. Kato, S.; Morokuma, K.; Feller, D.; Davidson, E.R.; Borden, W.T. J. Am. Chem. Soc. 1983, 105, 1791.
23. Fort, R.C., Jr.; Getty, S.J.; Hrovat, D.A.; Lahti, P.M.; Borden, W.T. J. Am. Chem. Soc. 1992, 114, 7549.
24. Aurich, H.G.; Deuschle, E.; Lotz, I. J. Chem. Res., Synop. 1977, 248.
25. Andersson, K.; Malmqvist, P.-A.; Roos, B.O. J. Chem. Phys. 1992, 96, 1218.
26. Andersson. K.; Blomberg, M.R.A.; Rilscher., M.P.; Kello, V.; Lindh, R.; Malmqvist, P.-A.; Noga, J.; Olsen, J.; Roos, B.O., Sadlej, A.J.; Siegbahn, P.E.M.; Urban, M.; Widmark. P.-O. MOLCAS, Version 2. University of Lund. Sweden, 1991.
27. Hoffmann. R. Acc. Chem. Res. 1971, 4, 1.
28. Gleiter R. Angew. Chem., Int. Ed. Engl. 1914 13, 696.
29. Paddon-Row, M.N. Acc. Chem. Res. 1982, 15, 245.
30. Gleiter, R.; Schafer, W. Acc. Chem. Res. 1990, 23, 369.