Graph theory, electronic structures and reaction mechanisms
(1984) Journal of Molecular Structure: THEOCHEM — Vol. 18, n° 3-4, p. 251-269 (1984)
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- Abstract
- An attempt is made to describe the electronic structure of molecules and supermolecules in terms of graphs. Bearing in mind that the map of localized orbital centroids is a line graph, the localization process can be seen as a way of generating an electronic description of molecules. A set of Lewis-type rules is defined which is capable of predicting chemical graphs for molecules, as well as for radicals and transition structures. Considering the electronic change which occurs along a reaction pathway, `oriented transformation graphs' can be written which summarize the electronic reorganization. This analysis suggests a definition for the least change of electronic structure during a chemical process.
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Citations
Sana, M., & Leroy, G. (1984). Graph theory, electronic structures and reaction mechanisms. Journal of Molecular Structure: THEOCHEM, 18(3-4), 251-269. https://doi.org/10.1016/0166-1280(84)80009-3 (Original work published 1984)