Automated chemical resonance generation and structure filtration for kinetic modeling

Alon Grinberg Dana, Mengjie Liu, William H. Green

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)760-776
Number of pages17
JournalInternational Journal of Chemical Kinetics
Volume51
Issue number10
DOIs
StatePublished - Oct 2019
Externally publishedYes

Keywords

  • automated localized structure filtration
  • automatic reaction mechanism generation
  • chemical kinetics modeling
  • chemical resonance
  • electron delocalization
  • resonance weights

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Fingerprint

Dive into the research topics of 'Automated chemical resonance generation and structure filtration for kinetic modeling'. Together they form a unique fingerprint.

Cite this