Ab initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH

International Journal of Quantum Chemistry

Volumn 66, Issue 3, 1998, Pages 189-202

  Cardelino, B H ^a   Moore, C E ^b   Frazier, D O ^b   Musaev, D G ^c   Morokuma, K ^c  

^a SPELMAN COLLEGE   (United States)

^b NASA MARSHALL SPACE FLIGHT CENTER   (United States)

^c EMORY UNIVERSITY   (United States)

Author keywords

Ab initio; C8H4; DFT; Diacetylene; Dimer

Indexed keywords

EID: 0000737783     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)66:3<189::AID-QUA1>3.0.CO;2-R     Document Type: Article

References (41)

1. S. Etemad and Z. G. Soos, in Spectroscopy of Advanced Materials, R. J. H. Clark and R. E. Hester, Eds., Advances in Spectroscopy 19 (Wiley, New York, 1991), p. 87.
2. J. Messier, F. Kajzar, P. Prasad, and D. Ulrich, Eds., Nonlinear Optical Effects in Organic Polymers (Kluwer, Dordrecht, 1989).
3. T. Kanetake, Y. Tomioka, S. Imazeki, and Y. Taniguchi, J. Appl. Phys. 72, 938 (1992).
4. M. Thakur and S. Meyler, Macromolecules 18, 2341 (1985).
5. A. J. Heeger and D. R. Ulrich, Nonlinear Optical Properties of Polymers (North-Holland, New York, 1988).
6. G. Wegner, Faraday Disc. Chem. Soc. 68, 495 (1979).
7. G. H. W. Wilburn, in Nonlinear Optical Effects in Organic Polymers, p. 149; J. Messier, F. Kajzar, P. Prasad, and D. Ulrich, Eds. (Kluwer, Dordrecht, 1989).
8. S. Etemad, G. L. Baker, and Z. G. Soos, in Molecular Nonlinear Optics: Materials, Physics, and Devices. J. Zyss, Ed. (Academic Press, San Diego, 1994), p. 433.
9. G. Z. Wegner, Naturforch 246, 824 (1969).
10. D. J. Sandman, Ed., Solid State Polymerization (American Chemical Society, Washington, DC, 1987).
11. M. S. Paley, D. O. Frazier, and H. Abdeladayen, Chem. Mater. 6, 2213 (1994).
12. M. S. Paley, D. O. Frazier, S. P. McManus, S. E. Zutaut, and M. Sanghadasa, Chem. Mater. 5, 1641 (1993).
13. H. Abdeldayen, D. O. Frazier, M. S. Paley, B. Penn, W. K. Witherow, C. Bank, A. Shields, and R. Hicks, SPIE 2809, 125 (1996).
14. M. S. Paley, S. Armstrong, W. K. Witherow, and D. O. Frazier, Chem. Mater. 8, 912 (1996).
15. G. Konig and G. Stollhoff, Syn. Met. 41-43, 3591 (1991).
16. M. S. Paley, D. O. Frazier, H. Abdeldayen, S. P. McManus, and S. E. Zutaut, J. Am. Chem. Soc. 114, 3247 (1992).
17. S. E. Zutaut, M. Jalali-Heravi and S. P. McManus, Contemp. Top. Polym. Sci. (Adv. New Mater,) 7, 161 (1992).
18. S. E. Zutaut, S. P. McManus, and M. Jalali-Heravi Chem. Mater 8, 2223 (1996).
19. M. S. Paley, D. O. Frazier, H. Abdeladayen, S. Armstrong, and S. P. McManus, J. Am. Chem. Soc. 117, 4775 (1995).
20. D. Bloor and R. R. Chance, Eds., Polydiacetylenes (Martinus Nijhoff, Dordrecht, 1985).
21. H. Sixl, Adv. Polym. Sci. 63, 49 (1984).
22. A. Karpfen, J. Phys. C 13, 5673 (1980).
23. D. Kobelt and E. F. Paulis, Acta Crystallogr. B 30, 232 (1973).
24. V. Enklemann and J. B. Lando, Acta Crystallogr. Sect. B 34, 2352 (1978).
25. D. Day and J. B. Lando, J. Polym. Sci. Polym. Phys. Ed. 16, 1009 (1978).
26. R. R. Chance, Macromolecules 13, 396 (1980).
27. J. L. Bredas, R. R. Chance, R. Silbey, G. Nicolas, and Ph. Durand, J. Chem. Phys. 75, 255 (1981).
28. M. Jaszunski, P. Jorgensen, H. Kock, H. Agren, and T. Helgaker, J. Chem. Phys. 98, 7229 (1993).
29. A. K. Chandra, S. Pal, A. C. Limaye, and S. R. Shridhar, Chem. Phys. Lett. 247, 95 (1995).
30. A. K. Chandra and S. Pal, Chem. Phys. Lett. 241, 399 (1995).
31. R. Tay, G. F. Metha, F. Shanks, and D. McNaughton, Struct. Chem. 6, 47 (1995).
32. G. A. Williams and J. N. MacDonald, J. Mol. Struct. 320, 217 (1994).
33. C. L. Coffins, C. H. Hu, Y. Yamaguchi, and H. F. Schaefer III. Isr. J. Chem. 33, 317 (1993).
34. P. Chopra, L. Carlacci H. F. King, and P. N. Prasad, J. Phys. Chem. 93, 7120 (1989).
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, R. B. Stefenov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSS94W, Gaussian 94 (Revision A.1), (Gaussian, Inc., Pittsburgh, PA, 1995).
36. A. D. Becke, Phys. Rev. A 48, 3096 (1988).
37. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
38. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
39. A. D. Becke, J. Chem. Phys. 96, 5648 (1993).
40. V. Enkelmann and G. Wegner, Angew. Chem. 80, 432 (1977).
41. H. Bassler, in Polydiacetylenes, H.-J. Cantow, Ed. (Springer-Verlag, Berlin, 1984), p. 1.