Computer analyses of complex kinetics containing equilibrium processes. Example of application for unusual atropisomerization of a tetraphenylporphyrin derivative

Chemistry Letters

Volumn , Issue 1, 1996, Pages 57-58

  Kuroda, Yasuhisa ^a   Kawashima, Ayato ^a   Ogoshi, Hisanobu ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030558188     PISSN: 03667022     EISSN: None     Source Type: Journal    
DOI: 10.1246/cl.1996.57     Document Type: Article

References (14)

1. Y. Kuroda, A. Kawashima, T. Urai, and H. Ogoshi, Tetrahedron Lett., in press (1995).
2. For example, L. K. Gottwald, E.F. Ullman, Tetrahedron Lett., 36, 3071 (1969);
3. J. P. Colleman, R. R. Gagne, C. A. Reed, T. R. Halbert, and G. Lang, W. T. Robinson, J. Am. Chem. Soc., 97, 1427 (1975);
4. K. Hatano, K. Anzai, A. Nishino, K. Fujii, Bull. Chem. Soc. Jpn., 58, 3653 (1985);
5. M. J. Crossley, L. D. Field, A. J. Forster, M. M. Harding, and S. Sternhell, J. Am. Chem. Soc., 109, 341 (1987).
6. The model 1 gives analytically integrated rate expressions.
7. REDAP (Reaction Dynamics Analysis Program) is written in C language, runs on NEC PC9800 series computers and includes a graphic routine for presentation of results.
8. A similar program was reported as OPKINE. The program treats equilibrium processes based on microscopic reversibility of kinetic processes, see J. J. Baeza Baeza, G. R.Ramis Romos, F. Perez Pla, R. Valero Mokina, Analyst, 115, 721 (1990),
9. F. Perez Pla, J. J. Baeza Baeza, G. Ramis Ramos, J. Palou, J. Comp. Chem., 12, 283 (1991).
10. G. Gill, Proc. Cambridge Philos. Soc., 47, 96 (1951).
11. J. Kowalik, M. R. Osborne, "Methods for Unconstrained Optimization Problems", Elsevier, Amsterdam (1968).
12. D. W. Marquardt, J. Soc. Indust. Appl. Math., 11, 431 (1963).
13. REDAP stops the optimization procedures when change rates of the residual square sum and the all parameters are less than 0.001% and 0.01%, respectively.
14. 1.