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Algebraic criteria on chemical compound saturation and unsaturation
Author(s) -
Schulz L. P.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:3<432::aid-qua13>3.0.co;2-y
Subject(s) - degree of unsaturation , algebraic number , quantum chemical , cardinality (data modeling) , saturation (graph theory) , chemistry , mathematics , computational chemistry , class (philosophy) , organic chemistry , computer science , combinatorics , molecule , mathematical analysis , artificial intelligence , data mining
Abstract By decoding the information inherent in chemical structures in terms of corresponding mathematical objects, clear chemical features are elicited. Group stabilizers and orbits have been used to reach this goal. The concept of chemical forms is shown to yield a class of involutions corresponding to each compound. From this, the cardinality of the class can be determined. Each compound is thereby provided with an invariant numerical characteristic. Algebraic criteria describing the degree of saturation or unsaturation have also been found. Applications of these mathematical criteria are given to the study of specific feature of chemistry, which has decisive influence on the properties and reactivity of chemical compounds. No geometries or restriction to a specific quantum mechanical description are assumed in the approach. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 432–438, 2000