Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrins

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 53, Issue 8, 1997, Pages 1195-1209

  Jarzȩcki, Andrzej A ^a   Kozlowski, Pawel M ^a,c   Pulay, Peter ^a   Ye, Bao Hui ^b   Li, Xiao Yuan ^b  

^a UNIVERSITY OF ARKANSAS   (United States)

^b HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

^c PRINCETON UNIVERSITY   (United States)

Author keywords

Metalloporphyrins; Scaled quantum mechanical method; Vibrational force fields; Vibrational spectra

Indexed keywords

EID: 25344465562     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1386-1425(96)01870-7     Document Type: Article

References (52)

1. D. Dolphin (Ed.), The Porphyrins, Vols. 1-7, Academic Press, New York, 1978/79.
2. M. Gouterman (Ed.), Porphyrins: Excited States and Dynamics, (ACS Symposium Series 321), American Chemical Society, 1986.
3. W.R. Scheldt, Acc. Chem. Res. 10 (1977) 339.
4. P. Pulay, in: H.F. Schaefer III (Ed.), Applications of Electronic Structure Theory, p. 153, Plenum, New York, 1977.
5. G. Fogarasi and P. Pulay, in: B.S. Rabienovich (Ed.), Annual Review of Physical Chemistry, Vol. 35, Annual Reviews, Palo Alto, 1984, pp. 191-223.
6. G. Fogarasi and P. Pulay, in: J.R. Durig (Ed.), Vibrational Spectra and Structure, Vol. 14, Elsevier, Amsterdam, 1985, pp. 125-219.
7. B.A. Hess Jr., L.J. Schaad, P. Carsky, R. Zahradnik, Chem. Rev. 86 (1986) 708.
8. P. Pulay, Molec. Phys. 17 (1969) 197.
9. P. Pulay. Molec. Phys. 21 (1971) 329.
10. P. Pulay, G. Fogarasi, F. Pang, J.F. Boggs, J. Am. Chem. Soc. 101 (1979) 2550.
11. P. Pulay, W. Meyer, Molec. Phys. 27 (1974) 473.
12. C.E. Blom, C. Altona, Molec. Phys. 31 (1976) 1377.
13. P. Botschwina, Chem. Phys. Lett. 29 (1974) 98, 580.
14. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, A. Vargha, J. Am. Chem. Soc. 105 (1983) 7037.
15. P. Pulay, G. Fogarasi, F. Pang, J.E. Boggs, J. Am. Chem. Soc. 101 (1979) 2550.
16. G. Fogarasi, X. Zhou, P.W. Taylor, P. Pulay, J. Am. Chem. Soc. 114 (1992) 8191.
17. P.M.W. Gill, B.G. Johnson, J.A. Pople, M.J. Frisch, Int. J. Quantum Chem. Quantum Chem. Symp. 26 (1992) 319.
18. N.C. Handy, P.E. Maslen, R.D. Amos, J.S. Andrews, C.W. Murray, G.J. Laming, Chem. Phys. Lett. 197 (1992) 506.
19. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
20. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
21. B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
22. G. Rauhut, P. Pulay, J. Phys. Chem., 99 (1995) 3093; with correction at J. Phys. Chem. 99 (1995) 14572
23. P.J. Stephens, F.J. Devlin, C.F. Chabowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623.
24. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
25. J.W. Finley, P.J. Stephens, J. Mol. Struct. (THEOCHEM) 357 (1995) 225.
26. P.M. Kozlowski, M.Z. Zgierski, P. Pulay, Chem. Phys. Lett. 247 (1995) 379.
27. P.M. Kozlowski, A.A. Jarzȩcki and P. Pulay, J. Phys. Chem. 100 (1996) 7007.
28. P.M. Kozlowski, A.A. Jarzȩcki, P. Pulay, X.Y. Li and M.Z. Zgierski, J. Phys. Chem. 100 (1996) 13985.
29. J.G. Radziszewski, J. Waluk, J. Michl, Chem. Phys. 136 (1989) 165.
30. J.G. Raziszewski, J. Waluk, M. Nepras, J. Michl, J. Phys. Chem. 95 (1991) 1963.
31. J.G. Radziszewski, M. Nepras, V. Balaji, J. Valuk, E. Vogel, J. Michl, J. Phys. Chem. 97 (1995) 10964.
32. Y.Y. Au, M. Phil. Thesis (supervisor: Xiao-Yuan Li), Department of Chemistry, Hong Kong University of Science and Technology, 1993.
33. J.W. Buchler, in: D. Dolphin (Ed.), The Porphyrins, Vol. 1, Academic, New York, pp. 390-485, pp. 463-511.
34. R. Timkovich, A. Tulinsky, J. Am. Chem. Soc. 91 (1969) 4430.
35. Gaussian 94, Gaussian Inc., Pittsburg PA, 1995. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Chesseman, 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. Marin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Ciordon, C. Gonzalez and J.A. Pople, Gaussian Inc., Pittsburgh PA, 1995.
36. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
37. A. Komornicki, J.W. Mclver Jr., J. Chem. Phys. 70 (1970) 2014.
38. P.M. Kozlowski, G. Rauhut, P. Pulay, J. Chem. Phys. 103 (1995) 5650.
39. N. Matsuzawa, M. Ata, D.A. Dixon, J. Phys. Chem. 99 (1995) 7698.
40. D. Lamoen, M. Parinello, Chem. Phys. Lett. 248 (1996) 309.
41. J. Almlöf, T.H. Fischer, P.G. Gassman, A. Ghosh, M. Häser, J. Phys. Chem. 97 (1993) 10964.
42. M.C. Piqueras, C.M. Rohlfing, J. Mol. Struct. (THEOCHEM) 388 (1996) 293.
43. W.R. Scheidt, in: D. Dolphin (Ed.). The Porphyrins, Vol. 3, Academic, New York, 1978, pp. 463-511.
44. J.L. Hoard, in: K.M. Smith (Ed.), Porphyrins and Metalloporphyrins, Elsevier, New York, 1975, pp. 317-76.
45. M.D. Glick, G.H. Cohen, J.L. Hoard, J. Am. Chem. Soc. 89 (1967) 1996.
46. W.R. Scheidt, M.E. Kastner, K. Hatano, Inorg. Chem. 17 (1978) 706.
47. E.B. Fleischer, C.K. Miller, L.E. Webb, J. Am. Chem. Soc. 86 (1964) 2342.
48. O.C. Choon, V. McKee, G.A. Rodley, Inorg. Chim. Acta 123 (1986) L11.
49. V. McKee, G.A. Rodley, Inorg. Chim. Acta 151 (1988) 233.
50. K.M. Smith, F.W. Bobe, D.A. Goff, R.J. Abraham, J. Am. Chem. Soc. 108 (1986) 1111.
51. L. Pauling, The Nature of the Chemical Bond, 3rd edn., Cornell University Press, Ithaca, 1960, p. 514.
52. J.R. Kinkcaid, M.W. Urban, T. Watebane, K. Nakamoto, J. Phys. Chem. 87 (1983) 3096.