Summary
The distance between molecular graphsG andG′ is equal to the length of a minimum path connecting these molecular graphs in the so-called graphs of distances. The graph of distances has vertices which are molecular graphs taken from the same family of isomeric graphs, and two molecular graphs are adjacent if there exists a prototype reaction graph which transforms one into the other. Distances may alternatively be determined by applying the concept of common supergraphs. In particular, the reaction and chemical distances between isomeric molecular graphs are studied. These distances allow us to simply incorporate the principle of minimum structural change, often used in mechanistic organic chemistry.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Dugundji J, Ugi I (1973) Top Curr Chem 39:19
Hendrickson JB (1976) Top Curr Chem 62:49
Zefirov NS, Tratch SS (1975) Zh Org Khim 11:25 (in Russian)
Zefirov NS (1987) Acc Chem Res 20:237 (and references therein)
Koča J, Kratochvíl M, Kvasnička V, Matyska L, Pospíchal J (1989) Synthon model of organic chemistry and synthesis design. Springer-Verlag, Berlin, Heidelberg, New York (and references therein)
Ugi I, Bauer J, Brandt J, Friedrich J, Gasteiger J, Jochum C, Schubert W (1979) Angew Chem Int Ed Engl 18:111
Hückel W (1952) Theoretische Grundlagen der organischen Chemie, Band 1. Akademie Verlag, Leipzig
Wheland GW (1962) Advanced organic chemistry. Wiley, New York
Kolbe M (1850) Liebigs Ann Chem 75:211; (1850) 76:1
Harary F (1969) Graph theory. Addison-Wesley, Reading, Mass
Balaban AT (ed) (1976) Chemical applications of graph theory. Academic Press, London
Fontain E, Bauer J, Ugi I (1987) Z Naturforsch 42b:889
Bauer J, Fontain E, Ugi I (1988) Anal Chim Acta 210:123
Ugi I, Bauer J, Baumgartner R, Fontain E, Forstmayer D, Lohberg S (1988) Pure Appl Chem 60:1573
Wochner M, Brandt J, von Scholey A, Ugi I (1988) Chimica 42:217
Pospíchal J, Kvasnička V (1990) Theor Chim Acta 76:423
Kvasnička V, Pospíchal J (1990) J Math Chem 5:309
Kvasnička V, Pospíchal J (1990) J Mol Struct (THEOCHEM) (in press)
Johnson MA (1985) In: Alavi Y, Chartrand G, Lesniak L, Wall C (eds) Graph theory and its applications to algorithms and computer science. Wiley, New York
Baláž V, Koča J, Kvasnička V, Sekanina M (1986) Časopis pro pěstováni matematiky 111:431
Baláž V, Kvasnička V, Pospíchal J (1989) Časopis pro pěstováni matematiky 114:155
Baláž V, Kvasnička V, Pospíchal J (1990) Discr Appl Math (in press)
Koča J (1988) Coll Czech Chem Comm 53:3119
Ingold CK (1969) Structure and mechanisms in organic chemistry. Cornell Univ Press, Ithaca
Nicholson V, Tsai CC, Johnson M, Naim M (1987) In: King RB, Rouvray DH (eds) Graph theory and topology in chemistry. Elsevier, Amsterdam
Kvasnička V, Pospíchal J (1990) Reports Mol Theor (in press)
Harary F (1953) Michigan Math J 2:142
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Kvasnička, V., Pospíchal, J. & Baláž, V. Reaction and chemical distances and reaction graphs. Theoret. Chim. Acta 79, 65–79 (1991). https://doi.org/10.1007/BF01113330
Received:
Revised:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF01113330