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Automated chemical resonance generation and structure filtration for kinetic modeling
Author(s) -
Grinberg Dana Alon,
Liu Mengjie,
Green William H.
Publication year - 2019
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.21307
Subject(s) - chemistry , resonance (particle physics) , biological system , quantum chemical , generator (circuit theory) , computation , template , kinetic energy , chemical reaction , radical , work (physics) , chemical physics , molecule , computational chemistry , algorithm , nanotechnology , computer science , atomic physics , physics , thermodynamics , organic chemistry , materials science , quantum mechanics , power (physics) , biology
This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid.