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2018 | OriginalPaper | Buchkapitel

1. Basic Chemical Graph Theory

verfasst von : Mircea Vasile Diudea

Erschienen in: Multi-shell Polyhedral Clusters

Verlag: Springer International Publishing

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Abstract

Graph Theory applied in Chemistry is called Chemical Graph Theory. This interdisciplinary science takes problems (like isomer enumeration, structure elucidation, etc.) from Chemistry and solve them by Mathematics (using tools from Graph Theory, Set Theory or Combinatorics), thus influencing both Chemistry and Mathematics. This chapter introduces to basic definitions in Graph Theory: graph, walk, path, circuit, planar graph, graph invariant, vertex degree, chemical graph, etc. Then topological matrices are introduced: adjacency, distance, detour, combinatorial matrices, Wiener and Cluj matrices, walk matrix operator (combining three square matrices), reciprocal distance, and layer/shell matrices, on which the centrality indices are defined. Some info about topological symmetry is also presented.

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Titel: Basic Chemical Graph Theory
verfasst von: Mircea Vasile Diudea
Verlag: Springer International Publishing
Buch: Multi-shell Polyhedral Clusters
Print ISBN: 978-3-319-64121-8

Electronic ISBN: 978-3-319-64123-2

Copyright-Jahr: 2018
DOI: https://doi.org/10.1007/978-3-319-64123-2_1

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