Conformational analysis of octa- and tetrahalogenated tetraphenylporphyrins and their metal derivatives

Journal of Molecular Structure

Volumn 595, Issue 1-3, 2001, Pages 209-224

  Gruden, M ^a   Grubisic S ^a   Coutsolelos, A G ^b   Niketic S R ^a  

^a UNIVERSITY OF BELGRADE   (Serbia)

^b UNIVERSITY OF CRETE   (Greece)

Author keywords

Molecular mechanics; Ni(II) porphyrin complexes; Normal coordinate structural decomposition; Porphyrin conformations; Porphyrins; Tb(III) porphyrin complexes

Indexed keywords

ATOMS; CRYSTAL ATOMIC STRUCTURE; DIHEDRAL ANGLE; METALS; MOLECULAR MECHANICS; PORPHYRINS; TERBIUM COMPOUNDS;

CONFORMATIONAL ANALYSIS; CONFORMATIONAL FLEXIBILITY; EQUILIBRIUM STRUCTURES; METALLO-PORPHYRINS; PORPHYRIN COMPLEXES; STRUCTURAL DECOMPOSITION; STRUCTURAL REGULARITY; TETRAPHENYLPORPHYRINS;

NICKEL COMPOUNDS;

EID: 0000405610     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(01)00550-6     Document Type: Article

References (48)

1. M. Ravikanth, T.K. Chandrashekar, Struct. Bonding (Berlin) 82 (1995) 105.
2. Y. Higuchi, M. Kusunoki, N. Yasuoka, M. Kakudo, J. Mol. Biol. 172 (1984) 109.
3. G. Fermi, M.F. Perutz, B. Shaanan, R. Fourme, J. Mol. Biol. 175 (1984) 159.
4. B.C. Finzel, T.L. Poulos, J. Kraut, J. Biol. Chem. 259 (1984) 13027.
5. G.V. Louie, G.D. Brayer, J. Mol. Biol. 214 (1990) 527.
6. K.K. Anderson, J.D. Hobbs, L. Luo, K.D. Stanley, J.M.E. Quirke, J.A. Shelnutt, J. Am. Chem. Soc. 115 (1993) 12346.
7. X. Song, L. Jaquinod, W. Jentzen, D.J. Nurco, S.L. Jia, R.G. Khoury, J.G. Ma, C.J. Medforth, K.M. Smith, J.A. Shelnutt, Inorg. Chem. 37 (1998) 2009.
8. W. Jentzen, M.C. Simpson, J.D. Hobbs, X. Song, T. Ema, N.Y. Nelson, C.J. Medforth, K.M. Smith, M. Veyrat, M. Mazzanti, R. Ramasseul, J.C. Marchon, T. Takencki, W.A. Goddard III, J.A. Shelnutt, J. Am. Chem. Soc. 117 (1995) 11085.
9. X. Song, W. Jentzen, S.L. Jia, L. Jaquinod, D.J. Nurco, C.J. Medforth, K.M. Smith, J.A. Shelnutt, J. Am. Chem. Soc. 118 (1996) 12975.
10. W. Jentzen, X. Song, J.A. Shelnutt, J. Am. Chem. Soc. 101 (1997) 1684.
11. X. Song, W. Jentzen, L. Jaquinod, R.G. Khoury, C.J. Medforth, S.L. Jia, J.G. Ma, K.M. Smith, J.A. Shelnutt, Inorg. Chem. 37 (1998) 2117.
12. P. Bhyrappa, V. Krishnan, M. Nethaji, J. Chem. Soc., Dalton Trans. (1993) 1901.
13. D.S. Bohle, Chen-Hsiung Hung, J. Am. Chem. Soc. 117 (1995) 9584.
14. J. LeRoy, A. Bondon, L. Toupet, C. Rolando, Chem. - A Eur. J. 3 (1997) 1890.
15. R.E. Marsh, W.P. Schaefer, J.A. Hodge, M.E. Hughes, H.B. Gray, J.E. Lyons, P.E. Ellis Jr., Acta Crystallogr., Sect. C (Cr. Str. Comm.) C49 (1993) 1339.
16. L.M. Henling, W.P. Shaefer, J.A. Hodge, M.E. Hughes, H.B. Gray, J.E. Lyons, P.E. Ellis Jr., Acta Crystallogr., Sect. C (Cr. Str. Comm.) C49 (1993) 1743.
17. D. Mandon, P. Ochsenbein, J. Fischer, R. Weiss, K. Jayaraj, R.N. Austin, A. Gold, P.S. White, O. Brigaud, P. Battioni, D. Mansuy, Inorg. Chem. 31 (1992) 2044.
18. P. Ochsenbein, D. Mandon, J. Fischer, R. Weiss, R. Austin, K. Jayaraj, A. Gold, J. Terner, E. Bill, M. Muther, A.X. Trautwein, Angew. Chem., Int. Ed. Engl. 32 (1993) 1437.
19. M.W. Grinstaff, M.G. Hill, E.R. Birnbaum, W.P. Schaefer, J.A. Labinger, H.B. Gray, Inorg. Chem. 34 (1995) 4896.
20. W.P. Schaefer, J.A. Hodge, M.E. Hughes, H.B. Gray, J.E. Lyons, P.E. Ellis Jr., R.W. Wagner, Acta Crystallogr Sect. C (Cr. Str. Comm.) C49 (1993) 1342.
21. E.R. Birnbaum, W.P. Schaefer, J.A. Labinger, J.E. Bercaw, H.B. Gray, Inorg. Chem. 34 (1995) 1751.
22. E.R. Birnbaum, J.A. Hodge, M.W. Grinstaff, W.P. Schaefer, L. Henling, J.A. Labinger, J.E. Bercaw, H.B. Gray, Inorg. Chem. 34 (1995) 3625.
23. G.A. Spyroulias, A. Despotopoulos, C.P. Raptopoulou, A. Terzis, A.G. Coutsolelos, J. Chem. Soc. Chem. Commun. (1997) 783.
24. Zou Jian-Zhong, Li Ming, Xu Zheng, You Xiao-Zeng, Yu Kai-Bei, Jiegou Huaxue, J. Struct. Chem. 16 (1997) 29.
25. K.M. Kadish, M. Autret, Zhongping Ou, P. Tagliatesta, T. Boschi, V. Fares, Inorg. Chem. 36 (1997) 204.
26. Jian-Zhong Zou, Ming Li, Zheng Xu, Xiao-Zeng You, HuaQin Wang, Huaxue Xuebao, Acta Chim. Sinica, Chin. 52 (1994) 683.
27. O.Q. Munro, H.M. Marques, P.G. Debrunner, K. Mohanrao, W.R. Scheidt, J. Am. Chem. Soc. 117 (1995) 935.
28. M.A. Lopez, P.A. Kollman, J. Am. Chem. Soc. 111 (1989) 6212.
29. S.R. Niketic, Kj. Rasmussen, The Consistent Force Field: A Documentation, Lecture Notes in Chemistry, vol. 3, Springer, Berlin, 1977.
30. O.Q. Munro, J.C. Bradley, R.D. Hancock, H.M. Marques, F. Marsicano, P.W. Wade, J. Am. Chem. Soc. 114 (1992) 7218.
31. A.K. Rappé, C.J. Casewit, Molecular Mechanics across Chemistry, University Science Books, Sausalito, California, 1997.
32. S.R. Niketic, Kj. Rasmussen, Acta Chem. Scand. A32 (1978) 391.
33. Kj. Rasmussen, Potential Energy Functions in Conformational Analysis, Lecture Notes in Chemistry, vol. 37, Springer, Berlin, 1985.
34. N. Raos, S.R. Niketić, V. Simeon, J. Inorg. Biochem. 16 (1982) 1.
35. J.H. Ammeter, H.B. Bürgi, J.C. Thibeault, R. Hoffmann, J. Am. Chem. Soc. 100 (1978) 3686.
36. C. Mealli, D.M. Proserpio, J. Chem. Educ. 67 (1990) 399.
37. J.H. Ammeter, H.B. Bürgi, J.C. Thibeault, R. Hoffmann, J. Am. Chem. Soc. 100 (1978) 3686 (Program CACAO [Computer Aided Composition of Atomic Orbitals], Version 3.0; based on the EHMO program SIMCON with weighted Wolfsberg-Helmholz formula).
38. W. Jentzen, I. Turowska-Tyrk, W.R. Scheidt, J.A. Shelnutt, Inorg. Chem. 35 (1996) 3559.
39. M.N. Burnett, C.K. Johnson, ORTEP-III: OAK RIDGE THERMAL ELLIPSOID PLOTTING PROGRAM FOR CRYSTAL STRUCTURE ILLUSTRATIONS, ORNL-6895, Oak Ridge Natl. Lab., Oak Ridge, Tennessee, July 1996.
40. P. McArdle, J. Appl. Crystallogr. 27 (1994) 438.
41. T. Van Zandt, PS-TRICKS: POSTSCRIPT MACROS FOR GENERIC TEX, Version 0.93a, User's Manual, Department of Economics, Princeton University, Princeton, NJ, 1993.
42. M. Nardelli, J. Appl. Cryst. 28 (1995) 659 PARST: A System of Computer Routines for Calculating Molecular Parameters from the Results of Crystal Structure Analyses. (Version of 02/1997).
43. M. Nardelli, A. Musatti, P. Domiano, G.D. Andreetti, Ric. Sci. 15 (II-A) (1965) 807.
44. The following Cytochrome C3 coordinates were used: 1CZJ, 2CDV, 2CY3, 2CYM, and 1WAD.
45. H.M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T.N. Bhat, H. Weissing, I.N. Shindyalov, P.E. Bourne, The Protein Data Bank, Nucleic Acids Res 28 (2000) 235.
46. J.A. Shelnutt, X. Song, J.G. Ma, S.L. Jin, W. Jentzen, C.J. Medforth, Chem. Soc. Rev. 27 (1998) 31.
47. J.A. Shelnutt, http://jasheln.unm.edu/jasheln/content/nsd/nsd-oop-lookup.asp
48. N.Y. Nelson, C.J. Medforth, D.J. Nurco, S.L. Jin, J.A. Shelnutt, K.M. Smith, J. Chem. Soc., Chem. Commun. (1999) 2071.