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Chemical information theory: Structural aspects
Author(s) -
Bonchev D.,
Trinajstić N.
Publication year - 2009
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/qua.560220845
Subject(s) - valence bond theory , valence (chemistry) , topological index , molecular graph , adjacency list , electronic structure , graph theory , computer science , chemistry , mathematics , chemical physics , graph , molecule , theoretical physics , theoretical computer science , physics , computational chemistry , combinatorics , quantum mechanics , molecular orbital
Information is a concept of no less importance than matter or energy. Information has been described as a measure of the variety in a given system. We review several of the indices of molecular information, including those indices related to molecular composition, molecular symmetry, graph automorphism, graph coloring, and connectivity as measured by adjacency, path lengths, and cyclicity. Electronic information indices include those related to the division of electronic structures into σ and π bond spaces, core and valence spaces, and lone pair, bond pair, or molecular fragment spaces. General molecular information indices have been formed by combining two or more specific indices. Information theoretic indices have been supplied to problems of isomer discrimination, classification of molecular complexity, and structure‐property and structure‐activity correlations. The potential for further applications is great.