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

Inbal Tuvi-Arad, David Avnir

פרסום מחקרי: פרסום בכתב עתמאמרביקורת עמיתים


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.

שפה מקוריתאנגלית
עמודים (מ-עד)1274-1286
מספר עמודים13
כתב עתJournal of Mathematical Chemistry
מספר גיליון4
מזהי עצם דיגיטלי (DOIs)
סטטוס פרסוםפורסם - 2010

הערה ביבליוגרפית

Funding Information:
Acknowledgments Supported by The Open University of Israel’s Research Fund, grant no. 100865. We thank Sagiv Barhoom (The Open University) and Amir Zayit (The Hebrew University) for their help in programming.

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