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A mathematical model of realistic constitutional chemistry. A synthon approach. II: The model and organic synthesis

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Abstract

The notion of a Synthetic Precursor/Successor (SPS) is introduced, and an algorithm for the generation of all SPSs is given. The recursive algorithm is based on the so-called “stabilization” of a reaction center with respect to the whole synthon. The notion of the immersion of a subsynthon into a synthon and the notion of the order of SPSs are introduced. A mathematical theory of SPSs is given.

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References

  1. E. Fontain, J. Bauer and I. Ugi, Chem. Lett. (1987)37.

  2. J. Koča, Part 1, J. Math. Chem., this issue.

  3. J. Dugundji and I. Ugi, Top. Curr. Chem. 39 (1973)19.

    Google Scholar 

  4. E.J. Corey and A.K. Long, J. Organ. Chem. 43 (1978)2208; E.J. Corey, A.K. Long, J. Mulzer, H.W. Orf, A.P. Johnson and A.P.W. Hewett, J. Chem. Inf. Comp. Sci. 20(1980)221; A.K. Long, S.D. Rubenstien and L.J. Joncas, Chem. Eng. News 61(1983)22; E.J. Corey, A.K. Long and S.D. Rubenstein. Science 228(1985)408.

    Google Scholar 

  5. W.T. Wipke and T.M. Dyott, J. Amer. Chem. Soc. 96 (1974)4825; P. Gund, E.J.J. Grabowski, D.R. Hoff, G.M. Smith, J.D. Andose, J.B. Rhodes and W.T. Wipke, J. Chem. Inf. Comp. Sci. 20(1980)88; R.E. Carter and W.T. Wipke, Kem. Tidskr. 93(1981)20.

    Google Scholar 

  6. E.J. Corey and W.T. Wipke, Science 3902 (1969)178.

    Google Scholar 

  7. H. Gelernter, N.S. Sridharan, A.J. Hart, S.C. Yen, F.W. Fowler and H.J. Shue, Top. Curr. Chem. 41 (1973)113; H.L. Gelernter, S.S. Bhagwat, D.L. Larsen and G.A. Miller, Anal. Chem. Symp. Ser. 15 (1983)35.

    Google Scholar 

  8. F. Choplin, C. Laurenco, R. Marc, G. Kaufmann and W.T. Wipke, Nouv. J. Chim. 2 (1978)285; C. Laurenco, L. Villien and G. Kaufmann, Tetrahedron 40(1984)2731.

    Google Scholar 

  9. M. Bersohn, J. Chem. Soc. Japan 45 (1972)1897; M. Bersohn, A. Esack and J. Luchini, Comput. Chem. 2(1978)105; M. Bersohn, ACS Symp. Ser. 112(1979)341.

    Google Scholar 

  10. G. Moreau, NOuv. J. Chien. 2 (1978)187.

    Google Scholar 

  11. R. Barone, M. Chanon and J. Metzger, Tetrahedron Lett. 32 (1974)2761; R. Barone, M. Chanon and J. Metzger, Chimia 32(1978)216; R. Barone, M. Chanon, P. Cadiot and J.M. Cense, Bull. Soc. Chim. Belg. 91(1982)333; R. Barone, M. Chanon and M.L. Contreras, Nouv. J. Chim. 8(1984)311.

    Google Scholar 

  12. W. Schubert, MATCH 6 (1979)213.

    Google Scholar 

  13. J. Gasteiger and C. Jochum, Top. Curr. Chem. 74 (1978)93; J. Gasteiger, M.G. Hutchings, B. Christoph, L. Gann, C. Hiller, P. Low, M. Marsili, H. Saller and K. Yuki, Top. Curr. Chem. 137(1987)19.

    Google Scholar 

  14. R. Doenges, B.T. Groebel, H. Nickelsen and J. Sander, J. Chem. Inf. Comp. Sci. 25 (1985)425.

    Google Scholar 

  15. J. Bauer, R. Herges, E. Fontain and I. Ugi, Chimia 39 (1985)43.

    Google Scholar 

  16. N.S. Zefirov and S.S. Tratch, Zh. Org. Khim. 11 (1975)225, 1785; ibid. 12(1976)7, 697; ibid. 18(1982)1561;ibid. 20(1984)1121; N.S. Zefirov, Acc. Chem. Res. 20(1987)237; S.S. Tratch and N.S. Zefirov, in:Principles of Symmetry and Svstemology in Chemistry, ed. N.F. Stepanov (Moscow University Publishers, Moscow 1987) p. 54.

    Google Scholar 

  17. A. Weise, Z. Chem. 17 (1977)100.

    Google Scholar 

  18. A. Weise, Z. Chem. 13 (1973)155; ibid. 15(1975)333; G. Westphal, A. Klebsch, A. Weise, U. Sternberg and A. Otto, Z. Chem. 17(1977)295; A. Weise and H.G. Scharnow, Z. Chem. 19(1979)49; A. Weise, J. Prakt. Chem. 322(1980)761; A. Weise, G. Westphal and H. Rabe, Z. Chem. 21(1981)218.

    Google Scholar 

  19. J.B. Hendrickson, Ace. Chem. Res. 19 (1986)274.

    Google Scholar 

  20. J.B. Hendrickson, Top. Curr. Chem. 62 (1976)49; J.B. Hendrickson, J. Amer. Chem. Soc. 99(1977)5439; J.B. Hendrickson, J. Chem. Inf. Comp. Sci. 19(1979)129; J.B. Hendrickson, D.L. Grier and A.G. Toczko, J. Amer. Chem. Soc. 107(1985)5228.

    Google Scholar 

  21. C.E. Peishoff and W.L. Jorgensen, J. Organ. Chem. 50 (1985)1056, 3174; M.G. Bures, B.L. Roos-Kozel and W.L. Jorgensen, J. Organ. Chem. 50(1985)4490; P. Metivier, A.J. Gushurst and W.L. Jorgensen, J. Organ. Chem. 52(1987)3724.

    Google Scholar 

  22. Cf. for explanation: Z. Hippe, Anal. Chim. Acta 133 (1981)677; Z. Hippe, Stud. Phys. Theor. Chem. 16(1981)249; Z. Hippe, Przem. Chem. 64(1985)285.

    Google Scholar 

  23. J. Koča, M. Kratochvíl, M. Kunz and V. Kvasnička, Coll. Czech. Chem. Commun. 49 (1984)1247.

    Google Scholar 

  24. R. Lindsay, B.G. Buchanan, E.A. Feigenbaum and J. Lederberg,Applications of Artificial Intelligence for Organic Chemistry (McGraw-Hill, New York, 1980).

    Google Scholar 

  25. R.E. Carhart, D.H. Smith, N.A.B. Gray, J.G. Nourse and C. Djerassi, J. Organ. Chem. 46 (1981)1708.

    Google Scholar 

  26. M.E. Munk, R.J. Lind and M.E. Clay, Anal. Chim. Acta 184 (1986)1.

    Google Scholar 

  27. M.E. Munk, M. Farkas, A.H. Lipkis and B.D. Christie, Microchim. Acta II (1986)199.

    Google Scholar 

  28. I. Ugi, J. Bauer, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum and W. Schubert, Angew. Chem. Int. Ed. Engl. 18 (1979)111.

    Google Scholar 

  29. L. Matyska and J. Koča, J. Chem. Inf. Comp. Sci., in preparation.

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Authors and Affiliations

  1. Department of Organic Chemistry, Faculty of Science, Purkyně University, 61137, Brno, Czechoslovakia

    Jaroslav Koča

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  1. Jaroslav Koča
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Koča, J. A mathematical model of realistic constitutional chemistry. A synthon approach. II: The model and organic synthesis. J Math Chem 3, 91–115 (1989). https://doi.org/10.1007/BF01171886

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  • DOI: https://doi.org/10.1007/BF01171886

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