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

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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.

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Authors and Affiliations

  1. Department of Natural Sciences, The Open University of Israel, 43107, Raanana, Israel

    Inbal Tuvi-Arad

  2. Institute of Chemistry and The Lise Meitner Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904, Jerusalem, Israel

    David Avnir

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  1. Inbal Tuvi-Arad
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  2. David Avnir
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Correspondence to David Avnir.

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Tuvi-Arad, I., Avnir, D. Determining symmetry changes during a chemical reaction: the case of diazene isomerization. J Math Chem 47, 1274–1286 (2010). https://doi.org/10.1007/s10910-009-9653-y

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  • DOI: https://doi.org/10.1007/s10910-009-9653-y

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