The importance of electron correlation for the ground state structure of porphycene and tetraoxaporphyrin-dication

Chemical Physics

Volumn 227, Issue 3, 1998, Pages 331-348

  Malsch, Karsten ^a   Roeb, Martin ^a   Karuth, Volker ^a   Hohlneicher, Georg ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

B3LYP; BLYP; Density functional theory; Electron correlation; Ground state structure; Mesomerism; MP2; Porphycene; Porphyrinoids; SVWN; Tautomerism; Tetraoxaporphyrin dication; Vibrational modes

Indexed keywords

EID: 0032351539     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(97)00294-2     Document Type: Article

References (61)

1. Vogel E., Köcher M., Schmickler H., Lex J. Angew. Chem. 98:1986;262.
2. Franck B., Gosmann M. Angew. Chem. 98:1986;1107.
3. Sessler J.L, Burrell A.K. Top. Curr. Chem. 161:1991;177.
4. H. Rexhausen, A. Gossauer, J. Chem. Soc. Chem. Commun. (1983) 275.
5. Vogel E. J. Heterocycl. Chem. 33:1996;1461.
6. H. Furuta, T. Asano, T Ogawa, J. Am. Chem. Soc. 116 (1994) 767.
7. Chmielewski P.J., Latos-Grazynski L., Rachlewicz K., Glowiak T. Angew. Chem. Int. Ed. Engl. 33:1994;779.
8. Vogel E., Pohl M., Herrmann A., Wiß T., König C., Lex J., Gross M., Gisselbrecht J.P. Angew. Chem. 108:1996;1677.
9. Almlöf J., Fischer T.H., Gassman P.G., Ghosh A., Häser M. J. Phys. Chem. 97:1993;10964.
10. Baldridge K.K., Siegel J.S. Angew. Chem. 109:1997;765.
11. Nendel M., Houk K.N., Tolbert L.M., Vogel E., Jiao H., von Rague Schleyer P. Angew. Chem. 109:1997;768.
12. Vogel E., Haas W., Knipp B., Lex J., Schmickler H. Angew. Chem. 100:1988;445.
13. Gouterman M. J. Mol. Spec. 6:1961;138.
14. Michl J. J. Am. Chem. Soc. 100:1978;6801.
15. Michl J. J. Am. Chem. Soc. 100:1978;6812.
16. Michl J. J. Am. Chem. Soc. 100:1978;6819.
17. Waluk J., Müller M., Swiderek P., Köcher M., Vogel E., Hohlneicher G., Michl J. J. Am. Chem. Soc. 113:1991;5511.
18. Dewar M.J.S., McKee M.L. Pure Appl. Chem. 52:1980;1431.
19. Haddon R.C., Raghavachari K. J. Am. Chem. Soc. 107:1985;289.
20. Bergman J., Hirshfeld F.L., Rabinovich D., Schmidt G.M. Acta Crystallogr. 19:1965;227.
21. Hirshfeld F.L., Rabinovich D. Acta Crystallogr. 19:1965;235.
22. Gorter S., Rutten-Keulemans E., Krever M., Romers C., Cruickshank D.W.J. Acta Cryst. B51:1995;1036.
23. Reynolds C.H. J. Org. Chem. 53:1988;6061.
24. Chen B.M.L., Tulinsky A.J. J. Am. Chem. Soc. 94:1972;4144.
25. Foresman J.B., Head-Gordon M., Pople J.A., Frisch M.J. J. Phys. Chem. 96:1992;135.
26. Zerbetto F., Zgierski M.Z., Orlandi G. Chem. Phys. Lett. 139:1987;401.
27. Adams W.H. Phys. Rev. 127:1962;1650.
28. Löwdin P.O. Rev. Mod. Phys. 35:1963;496.
29. Chambaud G., Levy B., Millie P. Theoret. Chim. Acta. 48:1978;103.
30. Cizek J., Paldus J. J. Chem. Phys. 47:1967;3976.
31. Koutecky J. J. Chem. Phys. 46:1967;2443.
32. Merchán M., Orti E., Roos B. Chem Phys. Lett. 221:1994;136.
33. Wehrle B., Limbach H.-H., Köcher M., Ermer O., Vogel E. Angew. Chem. 99:1987;914.
34. Braun J., Schlabach M., Wehrle B., Köcher M., Limbach H.-H., Vogel E. J. Am. Chem. Soc. 116:1994;6593.
35. H.-H. Limbach, private communication.
36. K. Malsch, G. Hohlneicher, J. Phys. Chem., in press.
37. B. Knipp, Master's thesis, Köln, 1987.
38. S.F. Mason, J. Chem. Soc. (1958) 976.
39. G. Hohlneicher, V. Karuth, K. Malsch, M. Roeb, in: Proc. SASP 96 (1996) p. 159.
40. 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. 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.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Technical report, Gaussian Inc., Pittsburgh, PA, 1995.
41. Stewart J.J.P. J. Comp. Chem. 10:1989;209. 221.
42. Binkley J.S., Pople J.A., Hehre W.J. J. Am. Chem. Soc. 102:1980;939.
43. Gordon M.S., Binkley J.S., Pople J.A., Pietro W.J., Hehre W.J. J. Am. Chem. Soc. 104:1982;2797.
44. Pietro W.J., Francl M.M., Hehre W.J., Defrees D.J., Pople J.A., Binkley J.S. J. Am. Chem. Soc. 104:1982;5039.
45. Hehre W.J., Ditchfield R., Pople J.A. J. Chem. Phys. 56:1972;2257.
46. Hariharan P.C., Pople J.A. Theor. Chim. Acta. 28:1973;213.
47. J.C. Slater, in: The Self-Consistent Field for Molecules and Solids, vol. 4 of Quantum Theory of Molecules and Solids, McGraw-Hill, New York, 1974.
48. Vosko S.H., Wilk M., Nusair M. Can. J. Phys. 58:1980;1200.
49. Becke A.D. Phys. Rev. A. 38:1988;3098.
50. Becke A.D. J. Chem. Phys. 98:1993;5648.
51. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
52. Dick B., Hohlneicher G. J. Chem. Phys. 70:1979;5427.
53. Ridley J., Zerner M.C. Theor. Chim. Acta. 32:1973;111.
54. B. Schlegel, in: Ab Initio Methods in Quantum Chemistry I, vol. 67 of Adv. Chem. Phys. (1987) p. 249.
55. Bak B., Christensen D., Haser L., Rastrup-Andersen J. J. Chem. Phys. 24:1956;720.
56. Jiang J.C., Tsai M.H. J. Phys. Chem. A. 101:1997;1982.
57. Kozlowski P.M., Zgierski M.Z., Pulay P. Chem. Phys. Lett. 247:1995;379.
58. Lozynski M., Rusinska-Roszak D., Mack H.G. J. Phys. Chem. A. 101:1997;1542.
59. Spirko V., Sponer J., Hobza P. J. Chem. Phys. 106:1997;1472.
60. Pelmenschikov A.G., Morosi G., Gamba A. J. Phys. Chem. A. 101:1997;1178.
61. Edwards L., Dolphin D.H., Gouterman M., Adler A.D. J. Mol. Spec. 38:1971;16.