Determining symmetry changes during a chemical reaction: The case of diazene isomerization

Inbal Tuvi-Arad, David Avnir*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

Analysis of reaction paths in terms of the Continuous Symmetry Measure (CSM) provides an alternative way to analyze the geometrical changes that take place during a reaction. Unique symmetry-profiles, describing the symmetry changes along the internal reaction coordinate were calculated for the cis-trans isomerization reaction of N2H2 and for its halogeno derivatives. A "symmetry transition point" is identified at the extremum point along the symmetry-profiles. At this point, the deviation of the molecule from the rotational symmetry of the reactant is the same as its deviation from the rotational symmetry of the product. In a second application we show that the CSM can be used as an alternative reaction coordinate. Calculations at the MP2 and DFT levels result in similar symmetry profiles.

Original languageEnglish
Pages (from-to)1274-1286
Number of pages13
JournalJournal of Mathematical Chemistry
Volume47
Issue number4
DOIs
StatePublished - 2010

Keywords

  • Continuous symmetry measure
  • Diazene
  • IRC
  • Reaction path

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