The structure, catalytic activity and reaction mechanism modeling for halogenated iron-tetraphenylporphyrin complexes

Journal of Molecular Catalysis A: Chemical

Volumn 198, Issue 1-2, 2003, Pages 9-22

  Lü, Qingzhang ^a,b   Yu, Ruqin ^a   Shen, Guoli ^a  

^a HUNAN UNIVERSITY   (China)

^b HENAN NORMAL UNIVERSITY   (China)

Author keywords

Ab initio; Catalytic activity; Halogenated iron tetraphenylporphyrin complex; Molecular modeling; PM3

Indexed keywords

CATALYSIS; CATALYSTS; COMPLEXATION; ELECTRONIC DENSITY OF STATES; HALOGENATION; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

MOCLECULAR MODELING;

IRON COMPOUNDS;

BROMINE; FLUORINE; HYDROGEN; IRON; IRON COMPLEX; IRON TETRAPHENYLPORPHYRIN CHLORIDE; OXYGEN; PHENYL GROUP; PORPHYRIN; TETRAPHENYLPORPHYRIN DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ACCELERATION; ARTICLE; CATALYSIS; CATALYST; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; ELECTRIC POTENTIAL; HALOGENATION; MOLECULAR MODEL; PARAMETER; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; REACTION ANALYSIS; STRUCTURE ANALYSIS; SURFACE PROPERTY;

EID: 0037655009     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1381-1169(02)00726-4     Document Type: Article

References (25)

1. C.A. Hasemann, R.G. Kurumbail, S.S. Boddupalli, J.A. Peterson, J. Deisenhofer, Structure 3 (1995) 41.
2. C.S. Miles, T.W.B. Ost, M.A. Noble, A.W. Munro, S.K. Chapman, Biochim. Biophys. Acta/Protein Struct. Mol. Enzymol. 1543 (2000) 383.
3. J.T. Groves, T.E. Nemo, R.S. Myers, J. Am. Chem. Soc. 101 (1979) 1032.
4. J.T. Groves, W.J.J. Kruper, J. Am. Chem. Soc. 101 (1979) 7613.
5. C. Guo, J. Song, X. Chen, G. Jiang, J. Mol. Catal. A: Chem. 157 (2000) 31.
6. B. Meunier, Inorg. Chem. 36 (1997) 3488.
7. I. Tabushi, A. Yazaki, J. Am. Chem. Soc. 103 (1981) 7371.
8. D.N. Hendrickson, M.G. Kinnaird, K.S. Suslick, J. Am. Chem. Soc. 109 (1987) 1243.
9. F.G. Doro, J.R. Lindsay Smith, A.G. Ferreira, M.D. Assis, J. Mol. Catal. A: Chem. 164 (2000) 97.
10. M.A. Schiavon, Y. Iamamoto, O.R. Nascimento, M.D. Assis, J. Mol. Catal. A: Chem. 174 (2001) 213.
11. M.W. Grinstaff, M.G. Hill, J. Labinger, H.B. Gray, Science 264 (1994) 1311.
12. J.E. Lyons Jr., RE. Ellis Jr., H.K. Myers, J. Catal. 155 (1995) 59.
13. S-I. Murahashi, T. Naota, N. Komiya, Tetrahedron Lett. 36 (1995) 8059.
14. J.F. Bartoli, O. Brigoud, P. Battioni, D. Mansuy, J. Chem. Soc., Chem. Commun. (1991) 440.
15. D.A. Scherlis, D.A. Estrin, J. Am. Chem. Soc. 123 (2001) 8436.
16. C. Rovira, K. Kunc, J. Hutter, P. Ballone, M. Parrinello, J. Phys. Chem. A 101 (1997) 8914.
17. K.M.T. Oliveira, M. Trsic, J. Mol. Struct.: THEOCHEM 539 (2001) 107.
18. (a) J.J.P. Stewart, J. Comput. Chem. 10 (1989) 209;
19. (b) J.J.P. Stewart, J. Comput. Chem. 10 (1989) 221.
20. G.E. Schulz, R.H. Schirmer, Principles of Protein Structure, Springer, New York, 1979, Chapter 10, p. 217.
21. J.P. Collman, J.L. Hoard, N. Kim, G. Lang, C.A. Reed, J. Am. Chem. Soc. 9 (1975) 2676.
22. C.De. Silva, K. Czarnecki, M.D. Ryan, Inorg. Chim. Acta 287 (1999) 21.
23. R.J. Donohoe, M. Atamian, D.F. Bocian, J. Am. Chem. Soc. 109 (1987) 5593.
24. A. Tulinsky, B.M.L. Chen, J. Am. Chem. Soc. 99 (1977) 3647.
25. H. Goff, G.N. La Mar, C.A. Reed, J. Am. Chem. Soc. 99 (1977) 3641.