The inner-hydrogen migration and ground-state structure of porphycene

Journal of Chemical Physics

Volumn 109, Issue 14, 1998, Pages 5905-5913

  Kozlowski, Pawel M ^a   Zgierski, Marek Z ^b   Baker, Jon ^c  

^a PRINCETON UNIVERSITY   (United States)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^c UNIVERSITY OF ARKANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000365172     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477213     Document Type: Article

References (28)

1. E. Vogel, M. Köcher, H. Schmickler, and J. Lex, Angew. Chem. Int. Ed. Engl. 3, 257 (1986).
2. J. Waluk and J. Michl, J. Org. Chem. 56, 2729 (1991).
3. E. Vogel, M. Bröring, J. Fink, D. Rosen, H. Schmickler, J. Lex, K. W. K. Chan, Y-D Wu, D. A. Plattner, M. Nendel, and K. N. Houk, Angew. Chem. Int. Ed. Engl. 34, 2511 (1995).
4. L. Frydman, A. C. Olivieri, L. E. Diaz, B. Frydman, F. G. Morin, C. L. Mayne, D. M. Grant, and A. D. Adler, J. Am. Chem. Soc. 110, 336 (1988).
5. B. Wehrle, H-H. Limbach, M. Köcher, O. Ermer, and E. Vogel, Angew. Chem. Int. Ed. Engl. 26, 934 (1987).
6. J. Baker, P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, Theor. Chem. Acc. 97, 59 (1997).
7. J. Braun, M. Schlabach, B. Wehrle, M. Köcher, E. Vogel, and H-H Limbach, J. Am. Chem. Soc. 116, 6593 (1994).
8. J. Waluk, M. Müller, P. Swiderek, M. Köcher, E. Vogel, G. Hohlneicher, and J. Michl, J. Am. Chem. Soc. 113, 5511 (1991).
9. K. Malsch and G. Hohlneicher, J. Phys. Chem. A 101, 8409 (1997).
10. J. Baker, A. A. Jarzecki, and P. Pulay, J. Phys. Chem. A 102, 1412 (1998).
11. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
12. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 41, 785 (1988).
13. GAUSSIAN 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, 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. J. P. Stewart, M. Head-Gordon, C. Gonzales and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
14. J. Baker, M. Muir, and J. Andzelm, J. Chem. Phys. 102, 2063 (1995).
15. C. Adamo, V. Barone, and F. Fortunelli, J. Chem. Phys. 102, 384 (1995).
16. A. Schafer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
17. V. Barone and C. Adamo, J. Chem. Phys. 105, 11007 (1996).
18. V. Barone and C. Adamo, Int. J. Quantum Chem. 61, 429 (1997).
19. Z. Smedarchina, W. Siebrand, M. Z. Zgierski, and F. Zerbetto, J. Chem. Phys. 102, 7024 (1995).
20. Z. Smedarchina, M. Z. Zgierski, W. Siebrand, and P M. Kozlowski, J. Chem. Phys. 109, 1014 (1998).
21. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, and A. Vargha, J. Am. Chem. Soc. 105, 7037 (1983).
22. (a) P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, J. Phys. Chem. 100, 7007 (1996);
23. (b) P. M. Kozlowski, A. A. Jarzecki, P. Pulay, X-Y Li, and M. Z. Zgierski, 100, 13985 (1996).
24. (a) P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc. 101, 2550 (1979);
25. (b) G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, 114, 8191 (1992).
26. G. Rauhut and P. Pulay, J. Phys. Chem. 99, 3093 (1995).
27. J. Baker and P. Pulay, J. Comput. Chem. 19, 1187 (1998).
28. A. Komornicki and J. W. Mclver, Jr., J. Chem. Phys. 70, 2014 (1979).