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New Applications of Computers in Chemistry
Author(s) -
Ugi Ivar,
Bauer Johannes,
Brandt Josef,
Friedrich Josef,
Gasteiger Johann,
Jochum Clemens,
Schubert Wolfgang
Publication year - 1979
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.197901111
Subject(s) - molecule , basis (linear algebra) , chemical reaction , chemistry , computer science , matrix (chemical analysis) , computational chemistry , documentation , theoretical computer science , mathematics , organic chemistry , programming language , geometry , chromatography
The mathematical model of constitutional chemistry described here is based on a concept of isomerism which has been extended from molecules to ensembles of molecules. A chemical reaction is the conversion of an ensemble of molecules into an isomeric ensemble. An ensemble of molecules is representable by an atomic vector and an associated bond and electron (BE)‐ matrix, and a reaction by a reaction (R)‐matrix. These BE‐and R‐matrices serve as a basis for computer programs for the deductive solution of chemical problems. We present here algorithms and computer programs based on the theory of BE‐ and R‐matrices. They enable the classification and documentation of structrues, substructures and reactions, the prognosis of reaction products,the design of syntheses, the construction of networks of mechanistic and synthetic pathways and the prediction of chemical reactions.