Abstract
In chemical literature, reactions are often represented in truncated form, i.e. some of the educts and products are left out for brevity. A matrix formalism can be used to obtain the stoichiometrically complete representation of chemical reactions in terms of empirical formulas. The latter results lead from truncated constitutional descriptions of chemical reactions to complete constitutional reaction equations. STOECH, a corresponding computer program, has been implemented.
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References
I. Ugi and J. Dugundij, Top. Curr. Chem. 39 (1973)19.
C. Jochum, J. Gasteiger and I. Ugi, Angewandte Chemie 92 (1980)503.
C. Jochum, J. Gasteiger and I. Ugi, Z. Naturforsch. 376 (1982)1205.
M. Wochner, J. Brandt, A. v. Scholley and I. Ugi, Chimia 42 (1988)217.
J. Brandt, J. Bauer, R.M. Frank and A. v. Scholley, Chem. Scr. 18 (1981)53.
A. v. Scholley, Hierarchische Klassifizierung und Dokumentation von chemischen Reaktionen, Doctoral Thesis, Technische Universität München (1981).
I. Ugi, J. Brandt, A. v. Scholley, S. Minker, M. Wochner, H. Schönmann and B. Straupe, Hierarchisch strukturierte Speicherung und Ermittlung von chemischen Reaktionen, Research Report BMFT-FBID-85-005, FRG-BMFT, Bonn (1985).
I. Ugi and G. Kaufhold, Liebigs Ann. Chem. 709 (1967)11.
V.L. Fabishak, CHEMISTRY 40 [11] (1967) 18.
H.W. Ferguson, CHEMISTRY 40 [2] (1967) 18.
G.N. Copley, CHEMISTRY 41 [19] (1968) 22.
E.V. Krishnamurthy, Int. J. Math. Educ. Sci. Technol. 9 [3] (1978) 323.
G.R. Blakley, J. Chem. Educ. 59 [19] (1982) 728.
J.L. Ayme, M. Arbelot and M. Chanon, Comp. Chem. 10 (1986)85.
J.L. Larice, in:Computer Aids to Chemistry, ed. G. Verein and M. Chanon (Ellis Horwood, Chichester, UK, (1986), p. 169.
C. Behnke and J. Bargon, J. Chem. Inf. Comput. Sci. 30 (1990)228.
I. Ugi, S. Lohberger and R. Karl, in:Comprehensive Organic Synthesis: Selectivity for Synthetic Efficiency, Vol. 2, ed. B.M. Trost and C.H. Heathcock (Pergamon, Oxford, UK, 1991), ch. 4.6, in press.
N. Rösch,Mathematische Methoden der Chemie, printed lecture notes, Technische Universität München (dy1990).
H.G. Zachmann,Mathematik fü Chemiker (Verlag Chemie, Weinheim, 1974).
M. Wochner, Die exakte Lösung der Zuordnungsaufgabe für chemische Reaktionen, Doctoral Thesis, Technische Universität München (1985).
I. Ugi, M. Wochner, E. Fontain, J. Bauer, B. Gruber and R. Karl, in:Concepts and Application of Molecular Similarity, ed. M.A. Johnson and G.M. Maggiora (Wiley, New York, 1990).
J. Blair, J. Gaszeiger, C. Gillespie, P.D. Gillespie and I. Ugi, in:Computer Representation and Manipulation of Chemical Information, ed. W.T. Wipke, S.R. Heller. R.J. Feldmann and E. Hyde (Wiley, New York, 1974), p. 129.
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Ugi, I., Dengler, A. The algebraic and graph theoretical completion of truncated reaction equations. J Math Chem 9, 1–10 (1992). https://doi.org/10.1007/BF01172925
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DOI: https://doi.org/10.1007/BF01172925