Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory
In: Challenges and Advances in Computational Chemistry and Physics ISBN: 9783319290201; (2016)
Online
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Zugriff:
Chemical graph theory (CGT) starts by defining matrices that represent the molecular graph then proceed to extract numbering-independent matrix invariants to be used as molecular descriptors in empirical quantitative structure to activity (or property) relationships (QSAR/QSPR). Two proposed matrix representations of molecular structure are presented in this chapter as alternatives to simple connectivity molecular graphs. Firstly, it is proposed to use a more “nuanced” connectivity matrix by weighing the “ones” entered in a CGT molecular graph matrix by the bond critical point electron densities associated with each bond path to yield what we term the “electron density-weighted adjacency/connectivity matrices (EDWAM/EDWCM)”. In a second approach, it is proposed to use the localization and delocalization indices of the quantum theory of atoms in molecules (QTAIM) to construct a richer representation of the molecular graph, a “fuzzy” graph, whereby an edge exists between any two atoms (measured by the delocalization index between them) whether they share a bond path or not. Such a fuzzy graph is represented by what we term “electron localization-delocalization matrix (LDM)”. We show that the LDM representations of a series of molecules provide a powerful tool for robust QSAR/QSPR modeling.
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Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory
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Autor/in / Beteiligte Person: | Ayers, Paul W. ; Matta, Chérif F. ; Cook, Ronald ; Sumar, Ismat |
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Quelle: | Challenges and Advances in Computational Chemistry and Physics ISBN: 9783319290201; (2016) |
Veröffentlichung: | Springer International Publishing, 2016 |
Medientyp: | unknown |
ISBN: | 978-3-319-29020-1 (print) |
DOI: | 10.1007/978-3-319-29022-5_3 |
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